***Start*** ***Start*** Calculate T4S0181 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0181.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -1318919928 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3054 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3054.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -1722804972 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T0878 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0878.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -1639398731 Performing search ... 0% 10 20 30 40 50 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 TN1691 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1691.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 18 --size_y 18 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 1239210572 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1113 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1113.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1113_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1397747688 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TQ0287 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0287.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 2080564307 Performing search ... 0% 10 20 30 40 50 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 T19768 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T19768.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T19768_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1239306774 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1860 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1860.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1860_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1876389106 Performing search ... 0% 10 20 30 40 50 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 T0062 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0062.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T0062_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1078106742 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T8294 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8294.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T8294_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -161601545 Performing search ... 0% 10 20 30 40 50 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 TQ0070 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0070.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 1564780656 Performing search ... 0% 10 20 30 40 50 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 T4S0692 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0692.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T4S0692_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1544353095 Performing search ... 0% 10 20 30 40 50 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/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1011.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -1804020440 Performing search ... 0% 10 20 30 40 50 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 T2761 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2761.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T2761_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1698933722 Performing search ... 0% 10 20 30 40 50 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 TN6778 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6778.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN6778_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 985594566 Performing search ... 0% 10 20 30 40 50 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 TN1166 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1166.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1166_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -863316244 Performing search ... 0% 10 20 30 40 50 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 T4749 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4749.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T4749_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1111953854 Performing search ... 0% 10 20 30 40 50 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 T3899 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3899.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 21 --size_y 21 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3899_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1483931712 Performing search ... 0% 10 20 30 40 50 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 T5S0384 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0384.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T5S0384_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1227364026 Performing search ... 0% 10 20 30 40 50 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 T8299 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8299.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T8299_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 32543805 Performing search ... 0% 10 20 30 40 50 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 T5796 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5796.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T5796_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1105972429 Performing search ... 0% 10 20 30 40 50 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 T3887 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3887.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 21 --size_y 21 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3887_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1720730469 Performing search ... 0% 10 20 30 40 50 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 TN1969 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1969.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1969_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -785011400 Performing search ... 0% 10 20 30 40 50 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 T8277 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8277.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T8277_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 54979018 Performing search ... 0% 10 20 30 40 50 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 T4S1658 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1658.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T4S1658_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 813649099 Performing search ... 0% 10 20 30 40 50 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 T6S1294 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1294.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -576047984 Performing search ... 0% 10 20 30 40 50 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 T3427 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3427.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3427_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2075265151 Performing search ... 0% 10 20 30 40 50 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 T3860 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3860.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3860_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1344134384 Performing search ... 0% 10 20 30 40 50 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 TN1124 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1124.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -458743613 Performing search ... 0% 10 20 30 40 50 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 T2S0731 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0731.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T2S0731_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 456206692 Performing search ... 0% 10 20 30 40 50 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 T3375 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3375.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 21 --size_y 21 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3375_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1997970139 Performing search ... 0% 10 20 30 40 50 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 TN1146 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1146.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1146_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -82635195 Performing search ... 0% 10 20 30 40 50 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 T3S2210 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2210.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3S2210_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 757387680 Performing search ... 0% 10 20 30 40 50 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 T6S2391 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2391.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 21 --size_y 21 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T6S2391_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1668548953 Performing search ... 0% 10 20 30 40 50 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 TN5031 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN5031.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN5031_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -722128812 Performing search ... 0% 10 20 30 40 50 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 T3866 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3866.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3866_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 120635055 Performing search ... 0% 10 20 30 40 50 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 TL0006 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TL0006.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TL0006_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 949718920 Performing search ... 0% 10 20 30 40 50 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 T5786 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5786.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T5786_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1439242440 Performing search ... 0% 10 20 30 40 50 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 TN7057 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN7057.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN7057_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2034847455 Performing search ... 0% 10 20 30 40 50 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 T6S1369 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1369.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 17 --size_y 17 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T6S1369_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 603630548 Performing search ... 0% 10 20 30 40 50 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 T2776 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2776.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 1520279808 Performing search ... 0% 10 20 30 40 50 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 T20089 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T20089.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T20089_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 93645208 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1688 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1688.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T6S1688_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 991146480 Performing search ... 0% 10 20 30 40 50 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 TJS0387 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS0387.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 21 --size_y 21 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TJS0387_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1546934061 Performing search ... 0% 10 20 30 40 50 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 T6S1768 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1768.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T6S1768_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -682265920 Performing search ... 0% 10 20 30 40 50 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 T6S1652 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1652.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 330171925 Performing search ... 0% 10 20 30 40 50 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 T5S1262 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1262.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 17 --size_y 17 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T5S1262_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1263256174 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1645 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1645.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T5S1645_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2097828943 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1012 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1012.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 17 --size_y 17 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1012_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1302361124 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0095 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0095.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T6S0095_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1303296800 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1335 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1335.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 18 --size_y 18 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -276017068 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3149 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3149.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 741605874 Performing search ... 0% 10 20 30 40 50 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 T4S0145 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0145.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -902008274 Performing search ... 0% 10 20 30 40 50 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 T6S0444 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0444.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 21 --size_y 21 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T6S0444_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1733618566 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T1035 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1035.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T1035_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -813131488 Performing search ... 0% 10 20 30 40 50 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 TN1041 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1041.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1041_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2051811240 Performing search ... 0% 10 20 30 40 50 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 TN2111 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2111.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN2111_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1270695584 Performing search ... 0% 10 20 30 40 50 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 TN1984 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1984.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 21 --size_y 21 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1984_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 443107121 Performing search ... 0% 10 20 30 40 50 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 T5S1649 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1649.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -1915319764 Performing search ... 0% 10 20 30 40 50 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 T1075 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1075.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T1075_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 733032332 Performing search ... 0% 10 20 30 40 50 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 T3S1541 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1541.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 18 --size_y 18 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3S1541_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -83601618 Performing search ... 0% 10 20 30 40 50 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 TN1736 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1736.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 17 --size_y 17 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1736_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 739945592 Performing search ... 0% 10 20 30 40 50 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 T4S1521 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1521.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T4S1521_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 842570048 Performing search ... 0% 10 20 30 40 50 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 T2775 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2775.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 1766659816 Performing search ... 0% 10 20 30 40 50 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 TN1774 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1774.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN1774_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 153836328 Performing search ... 0% 10 20 30 40 50 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 T5S2283 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2283.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 18 --size_y 18 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T5S2283_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1784539194 Performing search ... 0% 10 20 30 40 50 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 TMS2180 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMS2180.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 27 --size_y 27 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TMS2180_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1678668784 Performing search ... 0% 10 20 30 40 50 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 T0228 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0228.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 118847701 Performing search ... 0% 10 20 30 40 50 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 T3891 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3891.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 1921841608 Performing search ... 0% 10 20 30 40 50 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 T5S0788 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0788.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -665838490 Performing search ... 0% 10 20 30 40 50 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 T3861 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3861.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3861_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1892978699 Performing search ... 0% 10 20 30 40 50 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 T2972 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2972.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T2972_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2064603100 Performing search ... 0% 10 20 30 40 50 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 T6S2140 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2140.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 17 --size_y 17 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T6S2140_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1417737872 Performing search ... 0% 10 20 30 40 50 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 T3850 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3850.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -580497421 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T6169 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6169.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 15 --size_y 15 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T6169_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1129539884 Performing search ... 0% 10 20 30 40 50 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 T5S2083 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2083.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 21 --size_y 21 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 1939433636 Performing search ... 0% 10 20 30 40 50 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 T5814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5814.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -1321371688 Performing search ... 0% 10 20 30 40 50 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 T4S2164 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2164.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T4S2164_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1325251062 Performing search ... 0% 10 20 30 40 50 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 T6000 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6000.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T6000_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -126500968 Performing search ... 0% 10 20 30 40 50 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 T7026 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7026.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T7026_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1679547042 Performing search ... 0% 10 20 30 40 50 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 T3931 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3931.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3931_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 911381560 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2847 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2847.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T2847_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1743168157 Performing search ... 0% 10 20 30 40 50 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 T1334 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1334.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T1334_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1739158688 Performing search ... 0% 10 20 30 40 50 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 T8245 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8245.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 15 --size_y 15 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T8245_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -901900294 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T1016 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1016.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T1016_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -83788316 Performing search ... 0% 10 20 30 40 50 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 T5S1172 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1172.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T5S1172_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1664587188 Performing search ... 0% 10 20 30 40 50 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 T3868 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3868.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 18 --size_y 18 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3868_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 274895345 Performing search ... 0% 10 20 30 40 50 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 T3788 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3788.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3788_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1196963430 Performing search ... 0% 10 20 30 40 50 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 T5S1094 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1094.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T5S1094_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -542426446 Performing search ... 0% 10 20 30 40 50 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 TN2683 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2683.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/TN2683_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 404270202 Performing search ... 0% 10 20 30 40 50 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 T3398 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3398.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3398_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1222393753 Performing search ... 0% 10 20 30 40 50 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 T3S0136 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0136.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3S0136_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 342966676 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0137 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0137.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 19 --size_y 19 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3S0137_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1196656190 Performing search ... 0% 10 20 30 40 50 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 T3373 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3373.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3373_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2036667988 Performing search ... 0% 10 20 30 40 50 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 T3417 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3417.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 20 --size_y 20 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -1426494037 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3765 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3765.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 17 --size_y 17 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T3765_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1241339828 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0139 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0139.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 18 --size_y 18 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: -401323400 Performing search ... 0% 10 20 30 40 50 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 T6S0653 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0653.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/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: 1476130664 Performing search ... 0% 10 20 30 40 50 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 T5098 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5098.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 22 --size_y 22 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T5098_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -917185250 Performing search ... 0% 10 20 30 40 50 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 T2910 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520202821/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2910.pdbqt --center_x 11.872 --center_y -8.702 --center_z -11.955 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520202821/screen/T2910_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1805545640 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done.