***Start*** ***Start*** Calculate T3417 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3417.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3417_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1293940331 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T7602 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7602.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T7602_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1628757976 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1256 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1256.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1256_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1928372154 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T7529 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7529.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T7529_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -360095458 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5740 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5740.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5740_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1207432780 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6712 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6712.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN6712_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1994946344 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T0878 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0878.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0878_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -729865848 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3802 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3802.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3802_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1865659130 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T1035 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1035.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1035_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 240571816 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T8184 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8184.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8184_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1671179840 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S2227 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2227.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S2227_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -881023860 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1251 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1251.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1251_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -880159624 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1649 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1649.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1649_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -93751389 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1691 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1691.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1691_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -227827974 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3880 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3880.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3880_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1605532167 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T0228 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0228.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0228_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1108721558 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5098 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5098.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5098_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1459208800 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0053 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0053.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S0053_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -904820052 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3402 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3402.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3402_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -120651608 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1611 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1611.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1611_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -217063001 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2435 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2435.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2435_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1918177396 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TMA0507 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMA0507.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TMA0507_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1592611181 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2228 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2228.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2228_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -806175742 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T4964 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4964.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4964_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -145882757 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3248 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3248.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3248_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1216329588 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2781 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2781.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2781_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 354312560 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1658 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1658.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S1658_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1138504974 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T1633 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1633.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 27 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1633_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1375486888 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S2335 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S2335.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2S2335_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 989154490 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1598 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1598.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1598_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1773729210 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T5240 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5240.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5240_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1727999601 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1494 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1494.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1494_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -938903152 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0653 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0653.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0653_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1429899459 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2874 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2874.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2874_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1390503896 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3795 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3795.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3795_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -605167171 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TQ0287 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0287.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TQ0287_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -619835834 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1774 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1774.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1774_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1558950162 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2247 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2247.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2247_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -771723413 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0119 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0119.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0119_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 811784553 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1959 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1959.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1959_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -146256746 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3846 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3846.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3846_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 882413926 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5497 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5497.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5497_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1669704752 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T8179 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8179.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8179_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -105475032 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2084 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2084.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S2084_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 794884430 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T4953 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4953.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4953_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1595156181 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2825 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2825.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2825_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1304368776 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1172 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1172.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1172_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -517830464 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S2027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2027.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S2027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 570879358 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2901 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2901.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2901_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1686498944 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5687 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5687.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5687_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1033085370 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5814.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5814_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 365424698 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2988 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2988.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2988_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -398131842 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TQ0171 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0171.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TQ0171_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1186810144 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2934 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2934.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2934_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1007397843 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0331 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0331.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S0331_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1686171781 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1545 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1545.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S1545_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 805101656 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6778 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6778.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN6778_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1921323456 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3891 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3891.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3891_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2079740846 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T0809 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0809.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0809_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 280345036 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S0842 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0842.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2S0842_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1848894144 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T7028 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7028.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T7028_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1648027680 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1652 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1652.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1652_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -858778337 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2787 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2787.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2787_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1774289606 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2970 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2970.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2970_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1051409786 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5796 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5796.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5796_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 517154892 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2761 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2761.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2761_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1543134183 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T1075 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1075.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1075_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1633636040 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TQ0188 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0188.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TQ0188_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1077803748 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2766 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2766.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2766_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -274734502 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3892 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3892.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3892_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1313018292 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2912 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2912.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2912_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -624360176 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0722 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0722.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0722_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 209490492 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3318 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3318.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3318_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1788451100 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3375 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3375.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3375_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1110918814 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3897 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3897.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3897_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -781262956 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2815 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2815.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2815_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 946556956 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3899 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3899.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3899_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1773261456 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3410 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3410.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3410_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 428708460 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1679 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1679.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1679_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 64369502 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0039 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0039.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0039_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1066798960 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TMA1603 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMA1603.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 27 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TMA1603_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -408038058 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3808 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3808.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3808_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1828549020 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T0795 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0795.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0795_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1728803700 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3879 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3879.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3879_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1172170784 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5147 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5147.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5147_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1196639917 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0444 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0444.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0444_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2111638738 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6737 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6737.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN6737_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1428899226 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1712 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1712.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1712_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -643007808 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T19768 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T19768.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T19768_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -865771212 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN7041 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN7041.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN7041_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 712183328 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2126 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2126.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S2126_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2008678010 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3872 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3872.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3872_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 579873398 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0860 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0860.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S0860_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2141751174 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1369 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1369.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1369_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -572259688 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T1048 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1048.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1048_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1005712924 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2164 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2164.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S2164_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1790460584 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2763 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2763.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2763_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -166763078 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T4037 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4037.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4037_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 622615962 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T4923 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4923.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4923_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1411996028 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1153 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1153.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1153_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2092818784 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5575 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5575.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5575_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 266843716 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3374 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3374.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3374_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -889101280 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T2882 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2882.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2882_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -105116584 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3376 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3376.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3376_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1258352096 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0381 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0381.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S0381_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1886090144 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1287 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1287.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1287_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 77359761 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0052 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0052.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0052_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1864866572 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1053 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1053.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1053_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1078944984 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2907 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2907.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2907_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -283364556 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2286 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2286.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2286_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 500626992 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0895 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0895.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S0895_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2080203288 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T8852 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8852.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8852_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1428838640 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1037 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1037.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1037_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -274472840 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1969 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1969.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1969_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -355995396 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0800 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0800.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0800_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1214322196 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2241 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2241.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2241_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2001028016 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T6102 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6102.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6102_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 76622293 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1177 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1177.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1177_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -245338198 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S2243 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2243.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S2243_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2048206755 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1006 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1006.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1006_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1100600456 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3870 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3870.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3870_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1890416392 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4902 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4902.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4902_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1557316546 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1843 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1843.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1843_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1807672162 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2918 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2918.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2918_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1046043808 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T6518 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6518.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6518_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1675463350 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0057 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0057.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S0057_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -46116188 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1099 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1099.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1099_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1521541011 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0136 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0136.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S0136_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 388626252 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8859 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8859.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8859_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1178851702 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3981 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3981.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3981_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 275362030 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S0731 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0731.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2S0731_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1061714598 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5703 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5703.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5703_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1040402149 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1154 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1154.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1154_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1681078585 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3893 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3893.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3893_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -893171064 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3928 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3928.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3928_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1562467114 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0145 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0145.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0145_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1793304712 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T1648 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1648.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1648_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1709084252 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2283 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2283.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2283_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -127416672 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2814.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2814_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1810632416 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0692 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0692.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0692_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1026201148 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2858 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2858.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2858_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1336414448 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0229 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0229.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S0229_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2122401076 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1291 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1291.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1291_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1386190671 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3860 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3860.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3860_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 183066294 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1146 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1146.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1146_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1380873574 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3246 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3246.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3246_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1102056811 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5690 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5690.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5690_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1889216212 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T7786 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7786.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T7786_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1619368327 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3824 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3824.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3824_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -53598117 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1467 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1467.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1467_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1516060335 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2175 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2175.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2175_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 369747815 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2245 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2245.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2245_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1155746516 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1341 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1341.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1341_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 7891616 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5783 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5783.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5783_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 798950896 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T6169 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6169.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6169_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 664498479 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3319 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3319.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3319_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1448558464 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4519 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4519.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4519_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1277898838 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4951 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4951.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4951_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1993018952 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2343 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2343.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2343_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1515550129 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2347 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2347.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2347_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -726815136 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T1238 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1238.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1238_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 59584429 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2859 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2859.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2859_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 844816334 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4034 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4034.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4034_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1630827561 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T4A2458 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4A2458.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4A2458_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -244557706 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T1125 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1125.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1125_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 542239053 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3820 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3820.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3820_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1328646880 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T8270 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8270.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8270_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1990804168 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0794 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0794.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0794_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 377001808 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2O2770 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2O2770.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2O2770_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1946319779 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2111 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2111.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2111_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1560674824 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0137 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0137.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S0137_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1501164578 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5702 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5702.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5702_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -712020088 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T8246 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8246.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8246_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1065568154 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1984 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1984.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1984_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 326729600 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T7999 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7999.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T7999_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1217421944 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1273 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1273.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1273_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -432166720 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3150 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3150.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3150_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 352698753 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1495 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1495.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1495_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1149661114 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3697 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3697.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3697_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2053605104 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0788 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0788.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S0788_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2001707540 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6088 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6088.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN6088_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 402334800 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3002 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3002.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3002_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1204497862 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1469 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1469.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S1469_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 514919124 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1315 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1315.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1315_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -725259672 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T7032 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7032.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T7032_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 842559950 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3816 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3816.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3816_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1631356988 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1144 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1144.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1144_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1875594304 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3805 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3805.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3805_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -306989436 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2775 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2775.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2775_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -531963851 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3396 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3396.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3396_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -595249834 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T8724 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8724.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8724_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -827705372 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3432 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3432.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3432_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -41990161 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3923 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3923.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3923_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 749658216 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2299 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2299.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S2299_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1535374804 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1299 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1299.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1299_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1939461176 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T1166 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1166.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1166_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1152950081 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1423 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1423.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1423_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -368812112 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T1016 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1016.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1016_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2091770880 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0721 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0721.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0721_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1289826370 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2354 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2354.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2354_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1072490200 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T20754 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T20754.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T20754_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1525393828 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3799 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3799.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3799_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -730168197 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0117 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0117.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0117_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1801057090 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1461 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1461.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1461_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1006613678 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2357 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2357.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2357_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -220880944 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3696 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3696.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3696_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 566436448 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1002 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1002.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1002_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1141846329 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3342 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3342.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3342_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -356110508 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T4115 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4115.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4115_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -432236928 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1278 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1278.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1278_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 354292674 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3803 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3803.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3803_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1146765765 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1650 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1650.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1650_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1988371540 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3886 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3886.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3886_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 257918304 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TMS1743 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMS1743.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TMS1743_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1054757547 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3806 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3806.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3806_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1840898634 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S2356 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2356.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S2356_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1667927035 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2992 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2992.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2992_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -882577580 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T8205 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8205.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8205_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -97624076 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2836 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2836.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2836_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1828073577 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2714 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2714.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2714_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -129770720 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN3016 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN3016.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN3016_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 656770112 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1982 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1982.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1982_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1442518524 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0111 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0111.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0111_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2065510272 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2356 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2356.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2356_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1278967685 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3851 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3851.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3851_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -490441564 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S0843 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0843.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2S0843_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 329021391 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1113 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1113.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1113_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1115171494 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1302 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1302.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1302_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1908858848 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1092 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1092.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1092_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1600750144 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0027.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S0027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -815788131 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5742 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5742.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5742_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -26064740 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1097 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1097.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1097_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 760088684 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2683 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2683.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2683_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2135461616 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3090 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3090.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3090_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1374539651 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2204 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2204.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2204_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -589573244 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0084 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0084.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0084_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2000364722 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6720 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6720.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN6720_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1508045650 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T20089 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T20089.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T20089_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -719900052 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T7992 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7992.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T7992_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 80951860 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1772 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1772.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1772_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 865923350 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3848 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3848.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3848_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1660822743 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2239 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2239.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2239_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -58486152 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1089 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1089.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1089_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 736416864 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN5073 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN5073.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN5073_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1524569497 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6917 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6917.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6917_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1068883702 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1272 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1272.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1272_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -257688500 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6943 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6943.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6943_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 528084788 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2151 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2151.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2151_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1198761174 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T7029 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7029.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T7029_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -412986662 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T0760 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0760.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0760_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1418507516 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2128 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2128.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S2128_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1597806614 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5751 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5751.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5751_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 60489332 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TMA2270 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMA2270.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TMA2270_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 846122188 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1877 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1877.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1877_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1872706312 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0141 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0141.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0141_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1142734784 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TQ0248 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0248.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TQ0248_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 424043376 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1166 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1166.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1166_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1516255888 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TQ0070 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0070.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TQ0070_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -489825980 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0920 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0920.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0920_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -559331484 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1955 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1955.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1955_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1049481764 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2083 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2083.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2083_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1837009428 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1529 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1529.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1529_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1695774958 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2205 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2205.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2205_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 688528380 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1133 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1133.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1133_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1014615214 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN7027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN7027.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN7027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1907527386 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3364 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3364.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3364_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -312166540 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T4878 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4878.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4878_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 476128110 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T6817 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6817.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6817_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1263296896 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2867 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2867.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2867_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2050466438 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0139 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0139.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0139_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -676921656 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T1123 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1123.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1123_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 110625370 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5781 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5781.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5781_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1808660288 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TL0005 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TL0005.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TL0005_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1698758218 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2P2898 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2P2898.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2P2898_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 678175388 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2791 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2791.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2791_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1497302280 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3682 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3682.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3682_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 325759618 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1768 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1768.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1768_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1125727331 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2899 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2899.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2899_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -4319842 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1149 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1149.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 788888160 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2915 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2915.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2915_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1589244575 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4970 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4970.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4970_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1915896532 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1521 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1521.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S1521_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1126445410 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2776 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2776.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2776_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 637551728 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2972 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2972.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2972_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 725688539 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8043 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8043.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8043_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1509502816 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1416 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1416.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1416_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1999015448 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3149 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3149.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -431385166 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2755 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2755.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2755_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1201820080 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1142 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1142.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1142_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -583006304 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0221 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0221.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0221_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 201567444 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0128 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0128.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S0128_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -149805677 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3850 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3850.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3850_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 635902074 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TCS1772 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TCS1772.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TCS1772_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2078228000 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0998 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0998.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0998_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1291764292 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S2312 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2312.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S2312_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -499270208 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S2344 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2344.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S2344_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1405929076 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3665 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3665.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3665_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 167012134 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T2737 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2737.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2737_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 10978316 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1653 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1653.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1653_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1919489599 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3670 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3670.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3670_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2017504968 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T1521 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1521.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1521_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 687924136 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T8202 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8202.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8202_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 738160877 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T2919 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2919.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2919_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 280157816 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1628 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1628.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1628_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 329256934 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3807 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3807.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3807_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1826122158 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6723 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6723.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN6723_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -242338008 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3797 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3797.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3797_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1182771924 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1088 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1088.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1088_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 397966848 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2733 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2733.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2733_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1356859830 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5737 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5737.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5737_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -570302951 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6185 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6185.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6185_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 219311088 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T6670 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6670.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6670_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1811534418 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1733 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1733.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1733_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -904195404 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S0618 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0618.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2S0618_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1412868672 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1032 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1032.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1032_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1133611223 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T4036 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4036.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4036_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1432865482 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2850 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2850.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2850_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1293556054 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1325 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1325.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1325_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -505841052 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3386 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3386.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3386_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1065384344 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T8277 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8277.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8277_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -72588496 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3233 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3233.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3233_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1842196434 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T1719 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1719.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1719_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -267127609 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4109 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4109.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4109_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1302203203 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T13640 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T13640.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T13640_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -415554400 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1377 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1377.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1377_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 383276456 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2967 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2967.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2967_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1173304713 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2350 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2350.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2350_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1962568400 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4955 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4955.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4955_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1028341841 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T1135 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1135.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1135_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 134078170 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5691 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5691.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5691_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 926028864 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2820 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2820.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2820_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 845896471 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1390 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1390.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1390_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1871675312 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0733 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0733.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S0733_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 511093984 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2962 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2962.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2962_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -410455424 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5736 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5736.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5736_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 378825796 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3403 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3403.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3403_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2102386838 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2063 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2063.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S2063_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1406745413 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2154 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2154.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2154_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 159558711 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3787 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3787.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3787_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1002996547 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T0062 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0062.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0062_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1911333272 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3409 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3409.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3409_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1585134809 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3917 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3917.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3917_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1733171849 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2178 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2178.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2178_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -985877698 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN7070 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN7070.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN7070_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -197341952 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2847 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2847.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2847_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1922705016 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T1009 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1009.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1009_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1138772843 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2027.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -354072748 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0270 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0270.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0270_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1212641416 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0083 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0083.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0083_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2006556224 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3A2467 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3A2467.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3A2467_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1501021468 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1023 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1023.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1023_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1064365988 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TL0006 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TL0006.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TL0006_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1848685152 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T2966 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2966.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2966_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1635081536 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3765 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3765.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3765_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 848307776 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1262 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1262.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1262_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1635703328 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5741 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5741.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5741_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1871483521 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0214 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0214.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0214_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -276326354 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3363 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3363.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3363_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 507999920 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2195 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2195.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2195_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1295400494 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3773 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3773.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3773_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 374369898 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1944 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1944.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1944_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1357921700 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T2764 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2764.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2764_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2139260705 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1150 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1150.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1150_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1351468000 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0105 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0105.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0105_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -534842460 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TJS0387 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS0387.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TJS0387_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 251800528 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2012 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2012.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S2012_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1044211379 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1081 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1081.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1081_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1873528202 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1026 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1026.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1026_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 146279452 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T8158 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8158.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8158_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 942540624 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T0478 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0478.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0478_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1775284174 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4587 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4587.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4587_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -990558278 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T5710 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5710.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5710_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1780344076 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3427 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3427.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3427_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -203960098 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3054 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3054.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3054_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1927350710 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1676 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1676.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1676_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1326520292 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0384 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0384.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S0384_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2083256888 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1068 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1068.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1068_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1059576158 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1983 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1983.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S1983_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1847394582 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3413 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3413.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3413_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1657827920 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2054 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2054.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2054_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -80646088 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3401 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3401.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3401_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1499235956 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1435 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1435.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1435_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1364232624 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3373 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3373.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3373_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1358161688 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1000 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1000.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1000_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 210174162 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T4518 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4518.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4518_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1896327512 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1891 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1891.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1891_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -18693063 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S1635 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1635.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2S1635_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1745903641 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1294 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1294.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1294_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -956912268 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3323 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3323.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3323_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1303822335 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T2816 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2816.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2816_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -516367914 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3362 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3362.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3362_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1050827116 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1058 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1058.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1058_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1838283265 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2167 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2167.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2167_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1671542274 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8260 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8260.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8260_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 681955894 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T0851 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0851.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0851_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1466713278 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3429 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3429.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3429_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2042338277 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T7177 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7177.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T7177_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -475523786 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T1704 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1704.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1704_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 316184334 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0055 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0055.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S0055_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1102874491 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN5031 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN5031.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN5031_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1625275182 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1335 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1335.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S1335_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 859804064 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TJS0851 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS0851.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TJS0851_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1647655935 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4961 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4961.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4961_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1283459652 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2254 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2254.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2254_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 428390104 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2964 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2964.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2964_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1506072949 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3929 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3929.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3929_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -708926256 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2868 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2868.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2868_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 859077712 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4963 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4963.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4963_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1643466830 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3884 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3884.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3884_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1864403732 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2165 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2165.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2165_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1061061410 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0217 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0217.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0217_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 544471633 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2933 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2933.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2933_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1257620598 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4954 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4954.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4954_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -471289516 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1963 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1963.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1963_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 316590000 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T13299 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T13299.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T13299_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1945510005 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0833 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0833.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S0833_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1022496212 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TJS2216 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS2216.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TJS2216_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1831999163 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T0724 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0724.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0724_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -877114839 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0095 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0095.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0095_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -829363506 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T0856L ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0856L.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0856L_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 738680620 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4073 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4073.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4073_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1989791014 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0413 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0413.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0413_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1192596072 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2767 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2767.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2767_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -405472464 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T1027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1027.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 257923968 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TJP2872 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJP2872.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TJP2872_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1826757404 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1787 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1787.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1787_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -98670422 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3868 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3868.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3868_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -775152864 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3321 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3321.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3321_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1807815634 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3931 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3931.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3931_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1698850635 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TMS0484 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMS0484.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TMS0484_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1909943896 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T1737 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1737.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1737_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -531332112 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0804 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0804.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S0804_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 253869664 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5773 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5773.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5773_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1949625659 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1657 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1657.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1657_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -776488059 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TC0027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TC0027.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TC0027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -920773947 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5711 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5711.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5711_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 656237444 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T0579 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0579.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0579_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -237110280 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1226 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1226.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1226_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 552369860 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3056 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3056.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3056_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -599814528 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T8294 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8294.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8294_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 970220306 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1035 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1035.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1035_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1339391296 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3862 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3862.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3862_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2126547883 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4956 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4956.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4956_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 313732336 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T8296 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8296.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8296_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -836871976 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6909 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6909.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN6909_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 732008428 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2876 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2876.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2876_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1982412928 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T8245 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8245.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8245_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1198359617 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5668 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5668.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5668_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -413528312 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2058 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2058.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2058_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1941356814 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN3575 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN3575.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN3575_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1566054848 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3780 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3780.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3780_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -776553473 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1702 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1702.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1702_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -907122392 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T8212 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8212.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8212_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -118004812 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1987 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1987.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1987_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2061181016 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T1424 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1424.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T1424_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 419445792 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3855 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3855.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3855_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1205842765 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN3849 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN3849.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN3849_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1873843776 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3856 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3856.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3856_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1081988687 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0176 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0176.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0176_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1208290450 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2844 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2844.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2844_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -420321186 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3898 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3898.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3898_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1162245216 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S2038 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2038.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S2038_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 70887470 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1094 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1094.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1094_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1644467706 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3381 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3381.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3381_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 73962415 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1371 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1371.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 19 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1371_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 862332742 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T8229 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8229.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8229_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1657723807 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0689 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0689.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S0689_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1850041008 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1149 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1149.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1755952064 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5779 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5779.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5779_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1446734240 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1038 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1038.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1038_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -660301889 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1530 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1530.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S1530_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1041775280 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TNP-005276 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TNP-005276.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TNP-005276_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1859833112 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T8194 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8194.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8194_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1650259209 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2997 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2997.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2997_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -865774328 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S2238 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2238.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S2238_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -79727127 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5722 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5722.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5722_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 719989024 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2856 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2856.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2856_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1507991015 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3933 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3933.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3933_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1216438367 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S1792 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1792.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2S1792_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1349554228 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0227 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0227.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4S0227_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2134433746 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1736 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1736.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1736_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1189559329 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1124 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1124.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 20 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1124_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1388072969 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3012 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3012.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3012_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1697362800 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T4749 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4749.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4749_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 59236360 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2361 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2361.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T5S2361_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1089532505 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1027.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S1027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 478291086 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T0012 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0012.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T0012_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1316883200 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3488 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3488.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3488_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 252560654 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T8189 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8189.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 17 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T8189_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1039456977 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2174 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2174.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2174_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 350709424 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T4958 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4958.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T4958_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1378590092 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3778 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3778.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3778_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 190462758 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1775 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1775.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1775_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1898996192 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1816 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1816.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 22 --size_y 22 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T3S1816_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1610652080 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1040 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1040.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 16 --size_y 16 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN1040_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -502124432 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2854 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2854.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 21 --size_y 17 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2854_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 289139823 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0525 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0525.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T6S0525_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 57538028 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN3820 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN3820.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN3820_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 844453251 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2080 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2080.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/TN2080_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1635724088 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2799 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514160042/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2799.pdbqt --center_x 22.103 --center_y 36.504 --center_z 123.469 --size_x 18 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514160042/screen/T2799_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1869950794 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done.