***Start*** ***Start*** Calculate T3S0807 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0807.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3S0807_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 420768256 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5740 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5740.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5740_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -91980468 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2149 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2149.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 692243765 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4878 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4878.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T4878_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1475387826 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0139 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0139.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: -342432571 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3770 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3770.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3770_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 442874690 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1977 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1977.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN1977_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1226560901 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1292 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1292.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T6S1292_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 73102994 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S2140 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2140.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 1639670129 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1172 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1172.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: -1869984398 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1367 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1367.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T6S1367_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1113441984 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2108 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2108.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN2108_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -682698086 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1658 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1658.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 105061368 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T19768 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T19768.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 913132289 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2128 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2128.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T4S2128_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1028020332 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3671 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3671.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3671_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1547162880 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3808 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3808.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3808_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1984428821 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1182 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1182.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN1182_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -404543665 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5798 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5798.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5798_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 381335074 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T1166 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1166.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T1166_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1969634928 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1150 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1150.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN1150_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -761159092 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T1719 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1719.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T1719_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1700651437 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3765 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3765.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: -30493190 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0018 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0018.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5S0018_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1665994385 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1955 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1955.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3S1955_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1843624894 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1957 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1957.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3S1957_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1059090504 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2781 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2781.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2781_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -274827008 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3403 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3403.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3403_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 508079453 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2755 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2755.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2755_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2073893185 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0168 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0168.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5S0168_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1588818886 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2165 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2165.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN2165_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -806180561 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1736 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1736.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: -2034414129 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T7174 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7174.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T7174_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1365097875 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3795 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3795.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3795_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 199645997 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3399 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3399.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3399_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1744752932 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5703 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5703.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5703_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1765388800 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3880 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3880.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3880_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -978384004 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T6169 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6169.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 1375826764 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0176 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0176.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T4S0176_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2135946125 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1028 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1028.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5S1028_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1350844188 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2830 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2830.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2830_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1883204832 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6762 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6762.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN6762_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1625019817 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5814.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: -842093636 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S1792 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1792.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2S1792_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 729759640 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1146 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1146.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: -91838224 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T1048 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1048.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T1048_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -44198508 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1097 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1097.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5S1097_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 739002781 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T7786 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7786.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T7786_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -975460161 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3369 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3369.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3369_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -193075040 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1335 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1335.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 590128982 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3417 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3417.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: -1054179328 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0923 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0923.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T6S0923_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1124226216 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0145 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0145.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 2008355248 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1860 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1860.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: -1497788417 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0141 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0141.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T6S0141_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -708963328 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1691 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1691.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 856521604 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2733 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2733.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2733_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1087917077 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1650 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1650.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN1650_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -304226384 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2012 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2012.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T4S2012_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 479735312 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S2246 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2246.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T6S2246_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1262615102 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3807 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3807.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T3807_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2053613912 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0107 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0107.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T6S0107_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 331642155 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5165 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5165.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5165_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1898219644 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1377 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1377.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN1377_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1696833802 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3054 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3054.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: -1810910408 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T1009 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1009.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T1009_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1954887702 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1103 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1103.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5S1103_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1171994462 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1226 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1226.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN1226_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1189608432 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1099 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1099.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5S1099_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1165045741 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TMA1644 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMA1644.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TMA1644_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1543516955 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2245 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2245.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5S2245_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 26623433 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T10993 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T10993.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T10993_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 80732708 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T13265 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T13265.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T13265_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 864448926 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2776 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2776.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 1647351652 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6723 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6723.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN6723_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1290443100 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2794 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2794.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2794_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1433549708 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1702 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1702.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN1702_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -641949772 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T1424 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1424.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T1424_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1924053603 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2814.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2814_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -24085484 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1142 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1142.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN1142_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 758824978 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1959 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1959.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5S1959_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1542007496 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T5625 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5625.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5625_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1968146080 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T8724 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8724.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T8724_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1183603552 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T1571 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1571.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T1571_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -400147898 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TQ0287 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0287.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 383851922 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1131 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1131.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN1131_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -300836457 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6733 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6733.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN6733_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1986251836 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T0760 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0760.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T0760_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2144232960 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5708 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5708.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5708_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -582453902 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2261 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2261.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/TN2261_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1894523148 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4587 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4587.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T4587_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1617799440 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2787 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2787.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2787_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 962378194 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2906 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2906.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T2906_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -191650478 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1369 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1369.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 591543173 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T0851 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0851.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T0851_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1210554260 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T1261 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1261.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T1261_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1994567319 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2683 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2683.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/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: 263451924 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T15824 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T15824.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 11 --size_y 11 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T15824_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1047466072 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0733 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0733.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T5S0733_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -685556164 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1637 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260514121457/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1637.pdbqt --center_x 8.552 --center_y -4.243 --center_z -11.773 --size_x 16 --size_y 16 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260514121457/screen/T4S1637_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -55076610 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done.