***Start*** ***Start*** Calculate T3807 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3807.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -1625819066 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1041 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1041.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -293149312 Performing search ... 0% 10 20 30 40 50 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 T3778 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3778.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 1234312179 Performing search ... 0% 10 20 30 40 50 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 T7602 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7602.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T7602_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -514860908 Performing search ... 0% 10 20 30 40 50 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 T2775 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2775.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 1948773658 Performing search ... 0% 10 20 30 40 50 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 TJS0851 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS0851.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TJS0851_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -715751080 Performing search ... 0% 10 20 30 40 50 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 T4073 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4073.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 1710555986 Performing search ... 0% 10 20 30 40 50 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 T5687 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5687.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 820811184 Performing search ... 0% 10 20 30 40 50 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 T4S1983 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1983.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -1861682013 Performing search ... 0% 10 20 30 40 50 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 T3850 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3850.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3850_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1053368734 Performing search ... 0% 10 20 30 40 50 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 TN6789 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6789.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN6789_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1499381059 Performing search ... 0% 10 20 30 40 50 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 TN1113 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1113.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -1999720888 Performing search ... 0% 10 20 30 40 50 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 T5S1058 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1058.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T5S1058_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 620719464 Performing search ... 0% 10 20 30 40 50 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/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1011.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -2089431188 Performing search ... 0% 10 20 30 40 50 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 T2S0842 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0842.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2S0842_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1231302689 Performing search ... 0% 10 20 30 40 50 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 T4S1439 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1439.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4S1439_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 657550889 Performing search ... 0% 10 20 30 40 50 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 T4S0039 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0039.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4S0039_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1970957213 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S0410 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0410.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2S0410_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2021760454 Performing search ... 0% 10 20 30 40 50 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 TN1108 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1108.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN1108_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1203267746 Performing search ... 0% 10 20 30 40 50 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 T3149 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3149.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 442285333 Performing search ... 0% 10 20 30 40 50 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 TQ0070 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0070.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 524728674 Performing search ... 0% 10 20 30 40 50 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 T2850 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2850.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 1371824484 Performing search ... 0% 10 20 30 40 50 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 T3682 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3682.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -1331367168 Performing search ... 0% 10 20 30 40 50 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 T5S2254 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2254.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T5S2254_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -481497982 Performing search ... 0% 10 20 30 40 50 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 TN2368 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2368.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN2368_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 351763888 Performing search ... 0% 10 20 30 40 50 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 T5760 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5760.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T5760_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1172570001 Performing search ... 0% 10 20 30 40 50 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 T2922 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2922.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2922_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1973998608 Performing search ... 0% 10 20 30 40 50 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 TN1977 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1977.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN1977_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 109622112 Performing search ... 0% 10 20 30 40 50 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 TN1166 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1166.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN1166_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1537726321 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1784 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1784.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T6S1784_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1203504413 Performing search ... 0% 10 20 30 40 50 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 T6S1653 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1653.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T6S1653_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2006330190 Performing search ... 0% 10 20 30 40 50 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 T3S1541 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1541.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -637290752 Performing search ... 0% 10 20 30 40 50 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 T8255 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8255.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T8255_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 948981516 Performing search ... 0% 10 20 30 40 50 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 T1738 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1738.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T1738_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1620844128 Performing search ... 0% 10 20 30 40 50 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 T2906 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2906.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2906_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -815244098 Performing search ... 0% 10 20 30 40 50 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 TN1226 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1226.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN1226_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -20721568 Performing search ... 0% 10 20 30 40 50 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 T4S0295 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0295.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4S0295_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1605715036 Performing search ... 0% 10 20 30 40 50 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 T2S1158 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1158.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2S1158_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 502696048 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2174 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2174.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2174_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1306201035 Performing search ... 0% 10 20 30 40 50 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 T2879 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2879.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2879_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -500591852 Performing search ... 0% 10 20 30 40 50 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 T4S1637 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1637.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4S1637_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 300862850 Performing search ... 0% 10 20 30 40 50 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 T3318 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3318.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 1955638268 Performing search ... 0% 10 20 30 40 50 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 T2998 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2998.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -868864772 Performing search ... 0% 10 20 30 40 50 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 T2799 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2799.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2799_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -60478714 Performing search ... 0% 10 20 30 40 50 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 T0595 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0595.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T0595_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1830204204 Performing search ... 0% 10 20 30 40 50 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 T2S1792 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1792.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2S1792_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1439379160 Performing search ... 0% 10 20 30 40 50 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 T3900 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3900.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3900_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2059664957 Performing search ... 0% 10 20 30 40 50 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 T3364 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3364.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3364_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1182773527 Performing search ... 0% 10 20 30 40 50 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 T7035 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7035.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T7035_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -372992648 Performing search ... 0% 10 20 30 40 50 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 T2745 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2745.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2745_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 422932759 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2988 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2988.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -1321159288 Performing search ... 0% 10 20 30 40 50 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 T3770 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3770.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 494404110 Performing search ... 0% 10 20 30 40 50 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 T2815 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2815.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2815_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1298551642 Performing search ... 0% 10 20 30 40 50 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 T1686 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1686.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 446757404 Performing search ... 0% 10 20 30 40 50 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 T8294 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8294.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T8294_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2042611648 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2154 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2154.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 303122141 Performing search ... 0% 10 20 30 40 50 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 T4S2084 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2084.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4S2084_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1144618656 Performing search ... 0% 10 20 30 40 50 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 TN1053 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1053.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -1525440422 Performing search ... 0% 10 20 30 40 50 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 TN1691 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1691.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 93939180 Performing search ... 0% 10 20 30 40 50 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 T6S0109 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0109.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T6S0109_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 914696014 Performing search ... 0% 10 20 30 40 50 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 T5S1026 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1026.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T5S1026_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1791317482 Performing search ... 0% 10 20 30 40 50 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 T4S0692 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0692.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4S0692_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1613906340 Performing search ... 0% 10 20 30 40 50 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 T6S1367 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1367.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T6S1367_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -253354973 Performing search ... 0% 10 20 30 40 50 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 TN1877 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1877.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN1877_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1409668862 Performing search ... 0% 10 20 30 40 50 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 T3417 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3417.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3417_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1445119712 Performing search ... 0% 10 20 30 40 50 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 T5S0788 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0788.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -1180619128 Performing search ... 0% 10 20 30 40 50 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 T4037 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4037.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4037_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -341850926 Performing search ... 0% 10 20 30 40 50 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 T5S1989 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1989.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T5S1989_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 470628268 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1111 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1111.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN1111_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1195439348 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2867 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2867.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T2867_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -389874216 Performing search ... 0% 10 20 30 40 50 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 T3886 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3886.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3886_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 410156220 Performing search ... 0% 10 20 30 40 50 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 T5497 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5497.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T5497_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2047584471 Performing search ... 0% 10 20 30 40 50 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 T7883 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7883.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T7883_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1252008632 Performing search ... 0% 10 20 30 40 50 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 T6S1597 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1597.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T6S1597_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2120334834 Performing search ... 0% 10 20 30 40 50 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 T3427 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3427.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3427_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1525076411 Performing search ... 0% 10 20 30 40 50 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 T0722 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0722.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T0722_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -687656016 Performing search ... 0% 10 20 30 40 50 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 T4652 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4652.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4652_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 909669296 Performing search ... 0% 10 20 30 40 50 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 T3683 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3683.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3683_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1715254376 Performing search ... 0% 10 20 30 40 50 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 T0465 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0465.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 9 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -687837210 Performing search ... 0% 10 20 30 40 50 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 T3S0381 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0381.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3S0381_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 119136838 Performing search ... 0% 10 20 30 40 50 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 T2844 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2844.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 1990056823 Performing search ... 0% 10 20 30 40 50 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 T4S0998 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0998.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4S0998_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1452246026 Performing search ... 0% 10 20 30 40 50 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 T1121 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1121.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T1121_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 415909048 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0217 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0217.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T4S0217_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1481656866 Performing search ... 0% 10 20 30 40 50 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 T5S1963 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1963.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T5S1963_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 154460588 Performing search ... 0% 10 20 30 40 50 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 T3S2210 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2210.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 777955713 Performing search ... 0% 10 20 30 40 50 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 T8114 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8114.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -1889188577 Performing search ... 0% 10 20 30 40 50 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 TN1100 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1100.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 9 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN1100_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1080815014 Performing search ... 0% 10 20 30 40 50 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 TJS0368 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS0368.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 9 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -284904840 Performing search ... 0% 10 20 30 40 50 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 T4S1335 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1335.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 1299991787 Performing search ... 0% 10 20 30 40 50 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 T5S1530 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1530.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T5S1530_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2109752940 Performing search ... 0% 10 20 30 40 50 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 TN1084 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1084.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 9 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN1084_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1091237298 Performing search ... 0% 10 20 30 40 50 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 T3S1513 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1513.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 1891307839 Performing search ... 0% 10 20 30 40 50 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 T6S0139 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0139.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: 1823185440 Performing search ... 0% 10 20 30 40 50 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 TN1733 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1733.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/TN1733_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1664782527 Performing search ... 0% 10 20 30 40 50 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 T3363 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3363.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3363_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1677155679 Performing search ... 0% 10 20 30 40 50 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 TN1146 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1146.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/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: -1030127948 Performing search ... 0% 10 20 30 40 50 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 T3396 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3396.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 17 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3396_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -217582120 Performing search ... 0% 10 20 30 40 50 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 T8187 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8187.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 14 --size_y 12 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T8187_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 651769209 Performing search ... 0% 10 20 30 40 50 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 T3673 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260516090301/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3673.pdbqt --center_x -3.439 --center_y -21.390 --center_z -27.615 --size_x 9 --size_y 12 --size_z 10 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260516090301/screen/T3673_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1270669180 Performing search ... 0% 10 20 30 40 50 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.