***Start*** ***Start*** Calculate T5S0662 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0662.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S0662_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -412064499 Performing search ... 0% 10 20 30 40 50 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 T2829 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2829.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2829_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 434521594 Performing search ... 0% 10 20 30 40 50 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 T6377 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6377.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T6377_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1160687674 Performing search ... 0% 10 20 30 40 50 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 T6S1784 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1784.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/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: -1684296040 Performing search ... 0% 10 20 30 40 50 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 T3884 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3884.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3884_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 491267976 Performing search ... 0% 10 20 30 40 50 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 T5S0168 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0168.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S0168_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1599345743 Performing search ... 0% 10 20 30 40 50 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 TQ0287 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0287.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TQ0287_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -873176288 Performing search ... 0% 10 20 30 40 50 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 T5S0167 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0167.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S0167_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1318848888 Performing search ... 0% 10 20 30 40 50 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 T8110 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8110.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T8110_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2045020044 Performing search ... 0% 10 20 30 40 50 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 T0795 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0795.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T0795_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -800542620 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3669 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3669.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3669_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -492454060 Performing search ... 0% 10 20 30 40 50 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 T5S1286 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1286.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S1286_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 234312333 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2775 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2775.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/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: 961667172 Performing search ... 0% 10 20 30 40 50 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 T7036 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7036.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T7036_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -415641768 Performing search ... 0% 10 20 30 40 50 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 T2O2770 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2O2770.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2O2770_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1759370955 Performing search ... 0% 10 20 30 40 50 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 TN1969 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1969.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN1969_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1801766706 Performing search ... 0% 10 20 30 40 50 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 T4S0145 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0145.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T4S0145_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 379721785 Performing search ... 0% 10 20 30 40 50 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 TN1012 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1012.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN1012_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1395998004 Performing search ... 0% 10 20 30 40 50 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 T2S1158 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1158.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/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: -662752478 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1447 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1447.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3S1447_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 313730037 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4946 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4946.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T4946_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1040506462 Performing search ... 0% 10 20 30 40 50 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 T5712 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5712.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5712_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1770226736 Performing search ... 0% 10 20 30 40 50 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 T5S1708 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1708.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S1708_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1798552084 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2910 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2910.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2910_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1071185820 Performing search ... 0% 10 20 30 40 50 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 T2S1434 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1434.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2S1434_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -343230392 Performing search ... 0% 10 20 30 40 50 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 TN1272 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1272.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN1272_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 383547842 Performing search ... 0% 10 20 30 40 50 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 T3882 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3882.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3882_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1402752959 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1452 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1452.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T4S1452_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 174838508 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2261 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2261.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN2261_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1626640291 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2P2870 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2P2870.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2P2870_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1942131180 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T7914 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7914.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 11 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T7914_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -492095488 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2764 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2764.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2764_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 232922601 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0645 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0645.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3S0645_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1687084176 Performing search ... 0% 10 20 30 40 50 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 T8211 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8211.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T8211_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1872256956 Performing search ... 0% 10 20 30 40 50 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 T7909 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7909.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T7909_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -422217970 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T1660 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1660.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T1660_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1026053440 Performing search ... 0% 10 20 30 40 50 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 T8292 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8292.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T8292_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1599161788 Performing search ... 0% 10 20 30 40 50 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 T5S1094 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1094.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S1094_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1969605212 Performing search ... 0% 10 20 30 40 50 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 T5S0691 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0691.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S0691_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -484188618 Performing search ... 0% 10 20 30 40 50 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 T5S0993 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0993.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S0993_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 250857760 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2896 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2896.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2896_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1004183159 Performing search ... 0% 10 20 30 40 50 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 T2853 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2853.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2853_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1730387964 Performing search ... 0% 10 20 30 40 50 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 Fr12275 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/Fr12275.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/Fr12275_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -60016476 Performing search ... 0% 10 20 30 40 50 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 T3S1541 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1541.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/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: 1389446056 Performing search ... 0% 10 20 30 40 50 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 T2787 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2787.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2787_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -727492723 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2888 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2888.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2888_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 13803683 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5621 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5621.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5621_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 742961676 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3793 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3793.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3793_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1467990832 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T1693 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1693.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T1693_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 618566146 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8079 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8079.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T8079_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1344188625 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6762 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6762.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN6762_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1153856265 Performing search ... 0% 10 20 30 40 50 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 T3325 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3325.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3325_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -290469738 Performing search ... 0% 10 20 30 40 50 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 T0530 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0530.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T0530_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1885092064 Performing search ... 0% 10 20 30 40 50 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 T8194 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8194.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T8194_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -959304006 Performing search ... 0% 10 20 30 40 50 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 T7846 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7846.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T7846_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -232549607 Performing search ... 0% 10 20 30 40 50 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 TN6718 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6718.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN6718_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1225072348 Performing search ... 0% 10 20 30 40 50 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 T3417 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3417.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/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: 1951240426 Performing search ... 0% 10 20 30 40 50 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 T2916 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2916.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2916_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -134080177 Performing search ... 0% 10 20 30 40 50 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 T3S1955 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1955.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3S1955_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 592090412 Performing search ... 0% 10 20 30 40 50 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 T5S0543 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0543.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S0543_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1524363497 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2904 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2904.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2904_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -74958514 Performing search ... 0% 10 20 30 40 50 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 TN7057 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN7057.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN7057_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 651213560 Performing search ... 0% 10 20 30 40 50 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 T2763 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2763.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2763_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1360256618 Performing search ... 0% 10 20 30 40 50 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 T2746 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2746.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2746_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2097011992 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1688 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1688.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T6S1688_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1471192835 Performing search ... 0% 10 20 30 40 50 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 T3S0165 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0165.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3S0165_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 143405012 Performing search ... 0% 10 20 30 40 50 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 T2S1702 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1702.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2S1702_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 869580664 Performing search ... 0% 10 20 30 40 50 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 T20003 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T20003.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T20003_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1603988404 Performing search ... 0% 10 20 30 40 50 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 T6000 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6000.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T6000_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1965390336 Performing search ... 0% 10 20 30 40 50 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 T3S2344 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2344.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3S2344_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1216867965 Performing search ... 0% 10 20 30 40 50 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 TWS1229 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TWS1229.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TWS1229_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1694903879 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3902 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3902.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3902_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1873883904 Performing search ... 0% 10 20 30 40 50 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 TN1517 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1517.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN1517_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1147115918 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5647 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5647.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5647_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 309362311 Performing search ... 0% 10 20 30 40 50 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 T3866 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3866.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3866_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1034954836 Performing search ... 0% 10 20 30 40 50 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 T2979 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2979.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2979_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1076761574 Performing search ... 0% 10 20 30 40 50 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 T3787 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3787.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T3787_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -351167888 Performing search ... 0% 10 20 30 40 50 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 TJS0311 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS0311.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TJS0311_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 88737497 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN3861 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN3861.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN3861_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 816100416 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S1720 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1720.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2S1720_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1545817933 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T13265 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T13265.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T13265_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1375614168 Performing search ... 0% 10 20 30 40 50 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 TL0002 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TL0002.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TL0002_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -415989184 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T4958 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4958.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T4958_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -674796092 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1659 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1659.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T4S1659_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 59050157 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1041 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1041.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/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: 785241392 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T7442 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7442.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T7442_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1539113500 Performing search ... 0% 10 20 30 40 50 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 T1123 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1123.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T1123_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2029660752 Performing search ... 0% 10 20 30 40 50 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 T1703 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1703.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T1703_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1301111426 Performing search ... 0% 10 20 30 40 50 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 TN6723 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6723.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN6723_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -568438404 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S2140 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2140.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T6S2140_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 899266568 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1448 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1448.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/TN1448_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1215935085 Performing search ... 0% 10 20 30 40 50 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 T2899 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2899.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2899_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 957940852 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2724 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2724.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2724_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1147237544 Performing search ... 0% 10 20 30 40 50 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 T5S2347 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2347.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T5S2347_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 302212385 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1529 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1529.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T6S1529_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 859404435 Performing search ... 0% 10 20 30 40 50 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 T4S1521 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1521.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 19 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T4S1521_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1210390966 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T7927 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7927.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 13 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T7927_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 663830183 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T7035 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7035.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 14 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/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: 2114472398 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1027 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1027.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 15 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T6S1027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1451339976 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S0357 ../program/vina --receptor ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0357.pdbqt --center_x -46.021 --center_y -5.027 --center_z 35.562 --size_x 10 --size_y 12 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/mdkaisar.ali@outlook.com/bd-screen/20260419145009/screen/T2S0357_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 12869768 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done.