***Start*** ***Start*** Calculate T6S0923 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0923.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 1012197216 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3802 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3802.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3802_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1206482449 Performing search ... 0% 10 20 30 40 50 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 T19535 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T19535.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T19535_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 903405894 Performing search ... 0% 10 20 30 40 50 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 T5S1028 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1028.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T5S1028_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -729855707 Performing search ... 0% 10 20 30 40 50 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 T8201 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8201.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T8201_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1061160895 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1294 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1294.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T6S1294_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 286163306 Performing search ... 0% 10 20 30 40 50 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 T2755 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2755.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 424265332 Performing search ... 0% 10 20 30 40 50 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 T4970 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4970.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T4970_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2016661192 Performing search ... 0% 10 20 30 40 50 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 T6185 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6185.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T6185_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1172318982 Performing search ... 0% 10 20 30 40 50 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 T4S2128 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2128.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -2018138944 Performing search ... 0% 10 20 30 40 50 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 T13299 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T13299.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T13299_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -297944528 Performing search ... 0% 10 20 30 40 50 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 T3417 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3417.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3417_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 747212270 Performing search ... 0% 10 20 30 40 50 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 T4587 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4587.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T4587_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -787581682 Performing search ... 0% 10 20 30 40 50 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 T8184 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8184.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T8184_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1760250552 Performing search ... 0% 10 20 30 40 50 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 TN2167 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2167.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TN2167_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -919829688 Performing search ... 0% 10 20 30 40 50 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 TQ0287 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0287.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TQ0287_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1578694437 Performing search ... 0% 10 20 30 40 50 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 T5S1026 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1026.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T5S1026_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -50585623 Performing search ... 0% 10 20 30 40 50 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 T4S2126 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2126.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T4S2126_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 841029504 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6712 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6712.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TN6712_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -944467765 Performing search ... 0% 10 20 30 40 50 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 T8724 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8724.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T8724_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -119789074 Performing search ... 0% 10 20 30 40 50 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 T4878 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4878.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T4878_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 669450128 Performing search ... 0% 10 20 30 40 50 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 T2912 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2912.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 1470503240 Performing search ... 0% 10 20 30 40 50 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 T3318 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3318.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -1999783178 Performing search ... 0% 10 20 30 40 50 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 TQ0070 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0070.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TQ0070_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -338605055 Performing search ... 0% 10 20 30 40 50 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 TN1650 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1650.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TN1650_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -394215792 Performing search ... 0% 10 20 30 40 50 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 TJS2216 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS2216.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TJS2216_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1160643672 Performing search ... 0% 10 20 30 40 50 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 T4073 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4073.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T4073_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1302933556 Performing search ... 0% 10 20 30 40 50 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 T1034 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1034.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T1034_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -399481083 Performing search ... 0% 10 20 30 40 50 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 T1660 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1660.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T1660_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 337340525 Performing search ... 0% 10 20 30 40 50 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 T1521 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1521.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T1521_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -946295646 Performing search ... 0% 10 20 30 40 50 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 T8202 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8202.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T8202_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 16207194 Performing search ... 0% 10 20 30 40 50 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 T3S0895 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0895.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3S0895_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1421779767 Performing search ... 0% 10 20 30 40 50 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 T3S2312 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2312.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3S2312_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -324518672 Performing search ... 0% 10 20 30 40 50 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/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2012.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -1448821312 Performing search ... 0% 10 20 30 40 50 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 T3S2027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2027.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3S2027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -667437693 Performing search ... 0% 10 20 30 40 50 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 T2799 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2799.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T2799_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 432972634 Performing search ... 0% 10 20 30 40 50 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 T7600 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7600.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 2054825376 Performing search ... 0% 10 20 30 40 50 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 T6S0653 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0653.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -1400867256 Performing search ... 0% 10 20 30 40 50 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 T3891 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3891.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3891_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -300431150 Performing search ... 0% 10 20 30 40 50 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 T0878 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0878.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T0878_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -402304411 Performing search ... 0% 10 20 30 40 50 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 T3149 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3149.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1467724559 Performing search ... 0% 10 20 30 40 50 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 T4S0145 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0145.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -174987374 Performing search ... 0% 10 20 30 40 50 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 T3391 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3391.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3391_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1073995851 Performing search ... 0% 10 20 30 40 50 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 T3913 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3913.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -241387148 Performing search ... 0% 10 20 30 40 50 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 T4S0181 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0181.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 1754723454 Performing search ... 0% 10 20 30 40 50 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 T4S0295 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0295.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T4S0295_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -843501304 Performing search ... 0% 10 20 30 40 50 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 TN1691 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1691.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 794156816 Performing search ... 0% 10 20 30 40 50 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 T6S0105 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0105.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -990333238 Performing search ... 0% 10 20 30 40 50 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 T2S0842 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0842.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T2S0842_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -185289218 Performing search ... 0% 10 20 30 40 50 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 T8158 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8158.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T8158_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1499649736 Performing search ... 0% 10 20 30 40 50 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 TN2108 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2108.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TN2108_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2051261732 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5165 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5165.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T5165_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -444835614 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1103 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1103.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 47543716 Performing search ... 0% 10 20 30 40 50 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 T5814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5814.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 1885806202 Performing search ... 0% 10 20 30 40 50 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 T6S0221 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0221.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -621162556 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T1135 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1135.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -1276220131 Performing search ... 0% 10 20 30 40 50 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 TN7027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN7027.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -435820782 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1649 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1649.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 1390656224 Performing search ... 0% 10 20 30 40 50 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 T2868 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2868.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T2868_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 647196316 Performing search ... 0% 10 20 30 40 50 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 T7602 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7602.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T7602_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1428545030 Performing search ... 0% 10 20 30 40 50 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 T2873 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2873.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T2873_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1067483568 Performing search ... 0% 10 20 30 40 50 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 T5S1607 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1607.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 92209632 Performing search ... 0% 10 20 30 40 50 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 T5740 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5740.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T5740_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 944440227 Performing search ... 0% 10 20 30 40 50 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 TN1011 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1011.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TN1011_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1753359520 Performing search ... 0% 10 20 30 40 50 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 T5497 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5497.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T5497_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 765834880 Performing search ... 0% 10 20 30 40 50 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 T2S0112 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0112.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T2S0112_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1618452852 Performing search ... 0% 10 20 30 40 50 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 T6S1652 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1652.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T6S1652_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1725830496 Performing search ... 0% 10 20 30 40 50 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 T3S2152 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2152.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3S2152_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1155411946 Performing search ... 0% 10 20 30 40 50 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 T2775 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2775.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T2775_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 458512832 Performing search ... 0% 10 20 30 40 50 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 TN1124 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1124.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TN1124_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 383213832 Performing search ... 0% 10 20 30 40 50 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 TN2239 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2239.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TN2239_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 377951382 Performing search ... 0% 10 20 30 40 50 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 T3780 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3780.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3780_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 842588228 Performing search ... 0% 10 20 30 40 50 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 T6S2246 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2246.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T6S2246_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1966587753 Performing search ... 0% 10 20 30 40 50 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 T2967 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2967.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 1102962976 Performing search ... 0% 10 20 30 40 50 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 T3363 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3363.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 1943413732 Performing search ... 0% 10 20 30 40 50 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 T3807 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3807.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3807_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1546546932 Performing search ... 0% 10 20 30 40 50 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 T5S2228 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2228.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: 911799335 Performing search ... 0% 10 20 30 40 50 60 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 T5S0788 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0788.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T5S0788_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1230113480 Performing search ... 0% 10 20 30 40 50 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 T5240 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5240.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -1423306518 Performing search ... 0% 10 20 30 40 50 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 T2918 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2918.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T2918_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 297850645 Performing search ... 0% 10 20 30 40 50 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 T3396 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3396.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3396_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1150136528 Performing search ... 0% 10 20 30 40 50 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 T0795 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0795.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T0795_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2128464453 Performing search ... 0% 10 20 30 40 50 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 T4S1335 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1335.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T4S1335_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1980848459 Performing search ... 0% 10 20 30 40 50 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 TN1112 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1112.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TN1112_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1167943320 Performing search ... 0% 10 20 30 40 50 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 T2737 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2737.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T2737_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 516953134 Performing search ... 0% 10 20 30 40 50 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 T6S0139 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0139.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -980020418 Performing search ... 0% 10 20 30 40 50 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 T2P2898 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2P2898.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T2P2898_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 594594715 Performing search ... 0% 10 20 30 40 50 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 T5S1097 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1097.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T5S1097_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 721214246 Performing search ... 0% 10 20 30 40 50 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 T8892 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8892.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -1699751561 Performing search ... 0% 10 20 30 40 50 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 T3233 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3233.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3233_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -58156269 Performing search ... 0% 10 20 30 40 50 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 T3S0237 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0237.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3S0237_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1583442263 Performing search ... 0% 10 20 30 40 50 60 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 TN1611 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1611.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/TN1611_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 635513000 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2083 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2083.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -706952938 Performing search ... 0% 10 20 30 40 50 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 T3S0804 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0804.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3S0804_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 255675078 Performing search ... 0% 10 20 30 40 50 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 T0228 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0228.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T0228_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1479865813 Performing search ... 0% 10 20 30 40 50 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 T2776 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2776.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -430563600 Performing search ... 0% 10 20 30 40 50 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 T5S1989 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1989.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T5S1989_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -235237073 Performing search ... 0% 10 20 30 40 50 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 T3850 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3850.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T3850_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 774678128 Performing search ... 0% 10 20 30 40 50 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 T5S0106 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0106.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 13 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/screen/T5S0106_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1654588776 Performing search ... 0% 10 20 30 40 50 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 T3054 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260505194708/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3054.pdbqt --center_x 153.409 --center_y 154.299 --center_z 164.480 --size_x 18 --size_y 14 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260505194708/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: -1847138816 Performing search ... 0% 10 20 30 40 50 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.