***Start*** ***Start*** Calculate T7600 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7600.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 27 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T7600_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1044188610 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T0295 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0295.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 28 --size_y 28 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T0295_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2122161568 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3770 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3770.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T3770_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1216539480 Performing search ... 0% 10 20 30 40 50 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 T6S0107 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0107.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T6S0107_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1456350334 Performing search ... 0% 10 20 30 40 50 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 T3236 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3236.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 28 --size_y 28 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T3236_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -628370312 Performing search ... 0% 10 20 30 40 50 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 TMS2180 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMS2180.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 28 --size_y 28 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/TMS2180_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1136719025 Performing search ... 0% 10 20 30 40 50 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 T3S1858 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1858.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 28 --size_y 33 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T3S1858_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -190139272 Performing search ... 0% 10 20 30 40 50 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 TN7027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN7027.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 21 --size_y 21 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1562652576 Performing search ... 0% 10 20 30 40 50 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 T4749 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4749.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 25 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -950471184 Performing search ... 0% 10 20 30 40 50 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 TN6088 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6088.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 26 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -59546176 Performing search ... 0% 10 20 30 40 50 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 T2912 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2912.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1613116886 Performing search ... 0% 10 20 30 40 50 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 T5S1103 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1103.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 24 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T5S1103_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 11417088 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T19768 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T19768.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 20 --size_y 20 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 824616227 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3363 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3363.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -162360574 Performing search ... 0% 10 20 30 40 50 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 T4S0111 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0111.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -2093412038 Performing search ... 0% 10 20 30 40 50 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 T1648 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1648.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 24 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -507769556 Performing search ... 0% 10 20 30 40 50 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 T5741 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5741.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 23 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1377299376 Performing search ... 0% 10 20 30 40 50 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 T6S0653 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0653.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 507242404 Performing search ... 0% 10 20 30 40 50 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 T1011 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1011.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 28 --size_y 28 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T1011_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1500045404 Performing search ... 0% 10 20 30 40 50 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 T1016 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1016.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 23 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -692734302 Performing search ... 0% 10 20 30 40 50 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 T6S0109 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0109.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T6S0109_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1801101136 Performing search ... 0% 10 20 30 40 50 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 T2814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2814.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1663393745 Performing search ... 0% 10 20 30 40 50 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 T5725 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5725.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T5725_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -854729212 Performing search ... 0% 10 20 30 40 50 60 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/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1628.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 20 --size_y 20 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1298743712 Performing search ... 0% 10 20 30 40 50 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 T6S0105 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0105.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 567546861 Performing search ... 0% 10 20 30 40 50 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 T5S1172 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1172.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -2110071077 Performing search ... 0% 10 20 30 40 50 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 T5582 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5582.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 26 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T5582_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1457323633 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0221 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0221.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1193626636 Performing search ... 0% 10 20 30 40 50 60 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 T5098 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5098.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 23 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -210447924 Performing search ... 0% 10 20 30 40 50 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 T4S2012 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2012.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 720682642 Performing search ... 0% 10 20 30 40 50 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 T3913 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3913.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 25 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T3913_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1529367296 Performing search ... 0% 10 20 30 40 50 60 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 T3054 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3054.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 24 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 445879 Performing search ... 0% 10 20 30 40 50 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 TN7070 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN7070.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 954567440 Performing search ... 0% 10 20 30 40 50 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 T3901 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3901.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 26 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T3901_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1708475430 Performing search ... 0% 10 20 30 40 50 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 T2763 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2763.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1321254808 Performing search ... 0% 10 20 30 40 50 60 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 T6S0084 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0084.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -2126230609 Performing search ... 0% 10 20 30 40 50 60 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 T2791 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2791.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 21 --size_y 21 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1295716200 Performing search ... 0% 10 20 30 40 50 60 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 TN1860 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1860.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/TN1860_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 752012436 Performing search ... 0% 10 20 30 40 50 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 T4S0176 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0176.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1597075360 Performing search ... 0% 10 20 30 40 50 60 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 T5S1607 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1607.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T5S1607_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1879493836 Performing search ... 0% 10 20 30 40 50 60 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 T6S0139 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0139.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -216029464 Performing search ... 0% 10 20 30 40 50 60 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 T2787 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2787.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 21 --size_y 21 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1403801108 Performing search ... 0% 10 20 30 40 50 60 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 T5S1649 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1649.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1973368447 Performing search ... 0% 10 20 30 40 50 60 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 T2776 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2776.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -37750513 Performing search ... 0% 10 20 30 40 50 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 T5S0053 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0053.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1776042802 Performing search ... 0% 10 20 30 40 50 60 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 T5736 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5736.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 24 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1712638164 Performing search ... 0% 10 20 30 40 50 60 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 T2S2335 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S2335.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1023180192 Performing search ... 0% 10 20 30 40 50 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 T4518 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4518.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1831893232 Performing search ... 0% 10 20 30 40 50 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 T5S1598 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1598.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1620417448 Performing search ... 0% 10 20 30 40 50 60 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 T2966 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2966.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -824988160 Performing search ... 0% 10 20 30 40 50 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 T6228 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6228.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 24 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T6228_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -738061317 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T1633 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1633.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 28 --size_y 28 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1240949832 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2128 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2128.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 20 --size_y 20 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1373870008 Performing search ... 0% 10 20 30 40 50 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 T8043 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8043.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -436996061 Performing search ... 0% 10 20 30 40 50 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 TN6778 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6778.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 390981342 Performing search ... 0% 10 20 30 40 50 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 TMA2394 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMA2394.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 21 --size_y 21 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/TMA2394_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2032418128 Performing search ... 0% 10 20 30 40 50 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 T6S0119 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0119.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 23 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 216551369 Performing search ... 0% 10 20 30 40 50 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 T4S0181 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0181.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 23 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T4S0181_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1313911400 Performing search ... 0% 10 20 30 40 50 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 T3809 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3809.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 26 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T3809_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 505065212 Performing search ... 0% 10 20 30 40 50 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 T1075 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1075.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 25 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 758864164 Performing search ... 0% 10 20 30 40 50 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 T3895 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3895.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 25 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T3895_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1836553362 Performing search ... 0% 10 20 30 40 50 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 T8892 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8892.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 20 --size_y 20 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T8892_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1824806057 Performing search ... 0% 10 20 30 40 50 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/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5240.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -804480829 Performing search ... 0% 10 20 30 40 50 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 T1135 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1135.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 20 --size_y 20 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1695700312 Performing search ... 0% 10 20 30 40 50 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 T4S0145 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0145.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -853175258 Performing search ... 0% 10 20 30 40 50 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 T5S1252 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1252.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 24 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T5S1252_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -966748 Performing search ... 0% 10 20 30 40 50 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 T4034 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4034.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 25 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -22366618 Performing search ... 0% 10 20 30 40 50 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 TN2105 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2105.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 21 --size_y 21 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/TN2105_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1983838864 Performing search ... 0% 10 20 30 40 50 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 TN1691 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1691.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1542587658 Performing search ... 0% 10 20 30 40 50 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 T6S0923 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0923.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T6S0923_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 106235616 Performing search ... 0% 10 20 30 40 50 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 T2768 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2768.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 25 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T2768_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 960937103 Performing search ... 0% 10 20 30 40 50 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 T5S0620 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0620.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T5S0620_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1037114834 Performing search ... 0% 10 20 30 40 50 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 T6S1525 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1525.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T6S1525_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -623929824 Performing search ... 0% 10 20 30 40 50 60 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 T5802 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5802.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 28 --size_y 28 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T5802_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 347098221 Performing search ... 0% 10 20 30 40 50 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 T3866 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3866.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T3866_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -245974012 Performing search ... 0% 10 20 30 40 50 60 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 TN6737 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6737.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1381068166 Performing search ... 0% 10 20 30 40 50 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 T6S1842 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1842.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 25 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T6S1842_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1303819360 Performing search ... 0% 10 20 30 40 50 60 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 T3861 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3861.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T3861_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 651068736 Performing search ... 0% 10 20 30 40 50 60 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 T4S1658 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1658.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 20 --size_y 20 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -2012000144 Performing search ... 0% 10 20 30 40 50 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/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2967.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 603081250 Performing search ... 0% 10 20 30 40 50 60 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 T5814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5814.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1443271028 Performing search ... 0% 10 20 30 40 50 60 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 T6S2315 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2315.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 24 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T6S2315_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -927627758 Performing search ... 0% 10 20 30 40 50 60 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 T2934 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2934.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 21 --size_y 21 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -813089746 Performing search ... 0% 10 20 30 40 50 60 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 T4035 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4035.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 26 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T4035_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1763257665 Performing search ... 0% 10 20 30 40 50 60 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 T5S1099 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1099.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 24 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1027292132 Performing search ... 0% 10 20 30 40 50 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 TMA1603 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMA1603.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 28 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1341800584 Performing search ... 0% 10 20 30 40 50 60 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 T6000 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6000.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 22 --size_y 22 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T6000_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1080488836 Performing search ... 0% 10 20 30 40 50 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/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2228.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 26 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 592673517 Performing search ... 0% 10 20 30 40 50 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 T5074 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5074.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 28 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T5074_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 916420338 Performing search ... 0% 10 20 30 40 50 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 T5S2083 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2083.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 21 --size_y 21 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -821401562 Performing search ... 0% 10 20 30 40 50 60 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 TC0027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TC0027.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 21 --size_y 21 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1094294352 Performing search ... 0% 10 20 30 40 50 60 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 T6S1529 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1529.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 23 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1939380325 Performing search ... 0% 10 20 30 40 50 60 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 TMA0507 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMA0507.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1425636414 Performing search ... 0% 10 20 30 40 50 60 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 T1703 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1703.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 18 --size_y 18 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T1703_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -612068289 Performing search ... 0% 10 20 30 40 50 60 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 T3S0137 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0137.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 213623888 Performing search ... 0% 10 20 30 40 50 60 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 T7050 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7050.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 23 --size_y 23 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T7050_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1044166269 Performing search ... 0% 10 20 30 40 50 60 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/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3318.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 19 --size_y 19 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 1932904132 Performing search ... 0% 10 20 30 40 50 60 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 T2755 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2755.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 20 --size_y 20 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: -1499996050 Performing search ... 0% 10 20 30 40 50 60 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 T10993 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T10993.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/screen/T10993_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -562757632 Performing search ... 0% 10 20 30 40 50 60 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 T3787 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260519185800/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3787.pdbqt --center_x 0.189 --center_y -0.110 --center_z -5.936 --size_x 21 --size_y 21 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260519185800/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: 248391304 Performing search ... 0% 10 20 30 40 50 60 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.