***Start*** ***Start*** Calculate T3807 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3807.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -2066837364 Performing search ... 0% 10 20 30 40 50 60 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 T2775 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2775.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2775_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1622556693 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2154 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2154.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN2154_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1867414048 Performing search ... 0% 10 20 30 40 50 60 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 T3778 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3778.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3778_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -722613778 Performing search ... 0% 10 20 30 40 50 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 T4073 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4073.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T4073_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 180001844 Performing search ... 0% 10 20 30 40 50 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 TN1113 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1113.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1113_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -679319824 Performing search ... 0% 10 20 30 40 50 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 T3770 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3770.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 1045691802 Performing search ... 0% 10 20 30 40 50 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/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0287.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -1627420248 Performing search ... 0% 10 20 30 40 50 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 TN1027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1027.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 68942900 Performing search ... 0% 10 20 30 40 50 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 T6S0840 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0840.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T6S0840_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1687936009 Performing search ... 0% 10 20 30 40 50 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 TN1053 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1053.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1053_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -114059706 Performing search ... 0% 10 20 30 40 50 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 TQ0070 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0070.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TQ0070_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1596643800 Performing search ... 0% 10 20 30 40 50 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 TQ0089 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0089.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TQ0089_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -958956662 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2850 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2850.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2850_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -104905894 Performing search ... 0% 10 20 30 40 50 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 T4S1658 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1658.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 728957644 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1891 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1891.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1891_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -497009662 Performing search ... 0% 10 20 30 40 50 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 T2967 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2967.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2967_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1680187442 Performing search ... 0% 10 20 30 40 50 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 T2871 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2871.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2871_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -806191420 Performing search ... 0% 10 20 30 40 50 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 T1686 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1686.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T1686_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1622582102 Performing search ... 0% 10 20 30 40 50 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 TN2132 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2132.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 9 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN2132_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -780110668 Performing search ... 0% 10 20 30 40 50 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 T2801 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2801.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2801_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 36565317 Performing search ... 0% 10 20 30 40 50 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 TN1248 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1248.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1248_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1669918421 Performing search ... 0% 10 20 30 40 50 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 T11676 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T11676.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T11676_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1785441052 Performing search ... 0% 10 20 30 40 50 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 TN1341 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1341.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1341_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 845089405 Performing search ... 0% 10 20 30 40 50 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 T5708 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5708.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 1707631652 Performing search ... 0% 10 20 30 40 50 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 T3S1541 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1541.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3S1541_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1753456765 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TQ0161 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0161.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TQ0161_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -922443672 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T5727 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5727.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T5727_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -16900541 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2601 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2601.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN2601_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 814114550 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1097 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1097.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1097_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1662329703 Performing search ... 0% 10 20 30 40 50 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 TN1691 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1691.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -1781554872 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2111 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2111.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN2111_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -919004633 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5780 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5780.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T5780_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1574052304 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1335 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1335.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 1605985185 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2733 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2733.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -1840758534 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T0822 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0822.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T0822_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 766703912 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1513 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1513.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3S1513_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1886283268 Performing search ... 0% 10 20 30 40 50 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 T5S1262 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1262.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T5S1262_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 712756027 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2757 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2757.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2757_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1943093571 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0920 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0920.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T6S0920_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1011718188 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1146 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1146.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 1945536642 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2761 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2761.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2761_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1504061696 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S2210 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2210.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3S2210_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1258821872 Performing search ... 0% 10 20 30 40 50 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 T2835 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2835.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2835_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -560229311 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TMA1644 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMA1644.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 290883632 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3905 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3905.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3905_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1705864016 Performing search ... 0% 10 20 30 40 50 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 T2781 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2781.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -619694104 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0754 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0754.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T5S0754_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 990781090 Performing search ... 0% 10 20 30 40 50 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 T3318 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3318.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3318_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1930795049 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2998 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2998.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2998_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 945684044 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0923 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0923.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 755415044 Performing search ... 0% 10 20 30 40 50 60 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 T3682 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3682.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3682_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1809916336 Performing search ... 0% 10 20 30 40 50 60 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 T4902 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4902.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T4902_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -768657024 Performing search ... 0% 10 20 30 40 50 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 T2988 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2988.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2988_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1542132687 Performing search ... 0% 10 20 30 40 50 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 T6S2140 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2140.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 988060736 Performing search ... 0% 10 20 30 40 50 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 T2787 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2787.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -1541823774 Performing search ... 0% 10 20 30 40 50 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 T4S1983 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1983.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T4S1983_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 234764584 Performing search ... 0% 10 20 30 40 50 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 T5648 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5648.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 9 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T5648_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1868081554 Performing search ... 0% 10 20 30 40 50 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 T5687 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5687.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T5687_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -802164120 Performing search ... 0% 10 20 30 40 50 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 T2987 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2987.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2987_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 865543800 Performing search ... 0% 10 20 30 40 50 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 T3S0895 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0895.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3S0895_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1781772864 Performing search ... 0% 10 20 30 40 50 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 T2789 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2789.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2789_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -950782391 Performing search ... 0% 10 20 30 40 50 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 TN1011 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1011.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1011_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 771382488 Performing search ... 0% 10 20 30 40 50 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 T3371 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3371.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3371_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1815744384 Performing search ... 0% 10 20 30 40 50 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 T5S0089 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0089.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T5S0089_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -150888395 Performing search ... 0% 10 20 30 40 50 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 T5S0788 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0788.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T5S0788_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -769415147 Performing search ... 0% 10 20 30 40 50 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 T3323 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3323.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3323_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 138968576 Performing search ... 0% 10 20 30 40 50 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/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1736.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 1588889046 Performing search ... 0% 10 20 30 40 50 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 TQ0188 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0188.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TQ0188_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1812717568 Performing search ... 0% 10 20 30 40 50 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 TN1041 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1041.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1041_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 847509112 Performing search ... 0% 10 20 30 40 50 60 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 T3670 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3670.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3670_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -253320 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2O2770 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2O2770.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2O2770_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -82253002 Performing search ... 0% 10 20 30 40 50 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 T0800 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0800.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 9 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T0800_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 760232739 Performing search ... 0% 10 20 30 40 50 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 T6S2023 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2023.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T6S2023_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1915695296 Performing search ... 0% 10 20 30 40 50 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 T6S0139 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0139.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 1574792704 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T0771 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0771.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T0771_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1083927703 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3409 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3409.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3409_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1535181680 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1369 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1369.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -638621728 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8114 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8114.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T8114_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1189618050 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8043 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8043.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T8043_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2037858025 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1772 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1772.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1772_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 367570762 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4958 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4958.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T4958_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2081259396 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1860 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1860.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -1376933220 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T1717 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1717.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T1717_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1093251546 Performing search ... 0% 10 20 30 40 50 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 T6S0117 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0117.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T6S0117_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1975907944 Performing search ... 0% 10 20 30 40 50 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 T3868 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3868.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3868_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 176940843 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3765 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3765.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -1564668184 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1006 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1006.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TN1006_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -725017233 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2844 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2844.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2844_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 134708134 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3860 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3860.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3860_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2037604019 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T1261 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1261.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: -1211229832 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S1086 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1086.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2S1086_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -377307631 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T8724 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8724.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/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: 542649572 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T8205 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8205.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T8205_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1359366965 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TJS0368 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS0368.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 9 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/TJS0368_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2104543240 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S0721 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0721.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T6S0721_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1282089174 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3828 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3828.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3828_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1394238079 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2997 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2997.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T2997_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2061065792 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T0465 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0465.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 9 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T0465_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1232873449 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3668 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260520203129/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3668.pdbqt --center_x 23.480 --center_y 1.614 --center_z -17.983 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260520203129/screen/T3668_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -404680512 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 Writing output ... done.