***Start*** ***Start*** Calculate DB00511 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00511.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 29 --size_y 26 --size_z 30 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00511_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 985152044 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00878 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00878.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00878_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1587690649 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06695 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06695.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06695_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 184131442 Performing search ... 0% 10 20 30 40 50 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 DB11176 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11176.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 29 --size_y 31 --size_z 30 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB11176_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 595974512 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00459 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00459.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 21 --size_y 21 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00459_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -880304776 Performing search ... 0% 10 20 30 40 50 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 DB00984 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00984.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 21 --size_y 21 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00984_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -19818142 Performing search ... 0% 10 20 30 40 50 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 DB04820 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04820.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 20 --size_y 20 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB04820_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 849760106 Performing search ... 0% 10 20 30 40 50 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 DB08896 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08896.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 22 --size_y 22 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB08896_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1790893464 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09374 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09374.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB09374_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -939859724 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00938 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00938.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 24 --size_z 24 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00938_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 773712108 Performing search ... 0% 10 20 30 40 50 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 DB00841 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00841.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00841_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -876114892 Performing search ... 0% 10 20 30 40 50 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 DB00656 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00656.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00656_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 5601456 Performing search ... 0% 10 20 30 40 50 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 DB01238 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01238.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 25 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01238_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 869135938 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06654 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06654.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06654_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -816552642 Performing search ... 0% 10 20 30 40 50 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 DB08981 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08981.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB08981_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 37893256 Performing search ... 0% 10 20 30 40 50 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 DB01102 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01102.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 22 --size_y 22 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01102_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 877186741 Performing search ... 0% 10 20 30 40 50 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 DB13346 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13346.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB13346_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1727068555 Performing search ... 0% 10 20 30 40 50 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 DB11672 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11672.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 21 --size_y 21 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB11672_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -84845875 Performing search ... 0% 10 20 30 40 50 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 DB00775 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00775.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 22 --size_y 22 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00775_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1880105924 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06755 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06755.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 29 --size_y 31 --size_z 30 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06755_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -92394656 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09148 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09148.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 21 --size_y 21 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB09148_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -850526304 Performing search ... 0% 10 20 30 40 50 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 DB11591 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11591.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 23 --size_y 23 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB11591_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1661323344 Performing search ... 0% 10 20 30 40 50 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 DB01046 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01046.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 20 --size_y 20 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01046_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 36291694 Performing search ... 0% 10 20 30 40 50 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 DB01132 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01132.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01132_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 972596048 Performing search ... 0% 10 20 30 40 50 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 DB04855 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04855.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 23 --size_y 23 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB04855_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1842216894 Performing search ... 0% 10 20 30 40 50 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 DB11581 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11581.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB11581_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -510412373 Performing search ... 0% 10 20 30 40 50 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 DB01014 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01014.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 21 --size_y 21 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01014_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 320278417 Performing search ... 0% 10 20 30 40 50 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 DB04209 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04209.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB04209_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2014079504 Performing search ... 0% 10 20 30 40 50 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 DB09128 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09128.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 25 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB09128_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -596772530 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13142 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13142.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 23 --size_y 23 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB13142_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1124324130 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00746 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00746.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00746_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 230029957 Performing search ... 0% 10 20 30 40 50 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 DB12371 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12371.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 24 --size_z 24 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB12371_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 182489842 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00755 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00755.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 20 --size_y 20 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00755_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1127961029 Performing search ... 0% 10 20 30 40 50 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 DB01297 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01297.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01297_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1967308368 Performing search ... 0% 10 20 30 40 50 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 DB14185 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14185.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB14185_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1485278676 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12466 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12466.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 12 --size_y 12 --size_z 12 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB12466_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 34244036 Performing search ... 0% 10 20 30 40 50 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 DB08950 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08950.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB08950_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 849338734 Performing search ... 0% 10 20 30 40 50 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 DB00410 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00410.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 23 --size_y 23 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00410_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1703853563 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13218 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13218.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 12 --size_y 12 --size_z 12 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB13218_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -545093142 Performing search ... 0% 10 20 30 40 50 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 DB00368 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00368.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 13 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00368_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 276070278 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00563 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00563.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00563_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1106331255 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08941 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08941.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 18 --size_y 18 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB08941_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2033630212 Performing search ... 0% 10 20 30 40 50 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 DB06814 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06814.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 15 --size_y 15 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06814_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1403782140 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01261 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01261.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 20 --size_y 20 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01261_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -534096274 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13282 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13282.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 18 --size_y 18 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB13282_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 341655836 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00988 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00988.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 13 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00988_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1208311712 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00807 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00807.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00807_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2029480451 Performing search ... 0% 10 20 30 40 50 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 DB09149 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09149.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 24 --size_z 24 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB09149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1401861580 Performing search ... 0% 10 20 30 40 50 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 DB13781 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13781.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB13781_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -513974309 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00179 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00179.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 18 --size_y 18 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00179_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1286448039 Performing search ... 0% 10 20 30 40 50 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 DB00222 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00222.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 25 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00222_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1223191660 Performing search ... 0% 10 20 30 40 50 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 DB00941 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00941.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 22 --size_y 22 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00941_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -92414924 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12401 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12401.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 21 --size_y 21 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB12401_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 156160052 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06228 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06228.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 22 --size_y 22 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06228_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1031779742 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00601 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00601.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00601_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1895281446 Performing search ... 0% 10 20 30 40 50 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 DB00706 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00706.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 20 --size_y 20 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00706_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -760545792 Performing search ... 0% 10 20 30 40 50 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 DB06626 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06626.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 20 --size_y 20 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06626_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1494403556 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -2.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00947 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00947.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 29 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00947_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -621806419 Performing search ... 0% 10 20 30 40 50 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 DB09102 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09102.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 29 --size_y 31 --size_z 30 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB09102_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -243297866 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06152 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06152.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06152_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1673886521 Performing search ... 0% 10 20 30 40 50 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 DB01166 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01166.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01166_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -948584577 Performing search ... 0% 10 20 30 40 50 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 DB00738 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00738.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 23 --size_y 23 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00738_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -124821856 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01079 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01079.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01079_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 778096548 Performing search ... 0% 10 20 30 40 50 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 DB13947 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13947.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB13947_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1635561073 Performing search ... 0% 10 20 30 40 50 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 DB05154 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB05154.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 20 --size_y 20 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB05154_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1640271852 Performing search ... 0% 10 20 30 40 50 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 DB00944 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00944.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00944_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1800256404 Performing search ... 0% 10 20 30 40 50 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 DB06210 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06210.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 22 --size_y 22 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06210_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1741763297 Performing search ... 0% 10 20 30 40 50 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 DB06603 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06603.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 22 --size_y 22 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06603_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1683143184 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB02546 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB02546.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 21 --size_y 21 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB02546_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1109634368 Performing search ... 0% 10 20 30 40 50 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 DB12783 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12783.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB12783_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 733235220 Performing search ... 0% 10 20 30 40 50 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 DB00158 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00158.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 23 --size_y 23 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00158_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1602840902 Performing search ... 0% 10 20 30 40 50 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 DB11637 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11637.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB11637_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -931695053 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00757 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00757.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00757_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1677705028 Performing search ... 0% 10 20 30 40 50 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 DB01288 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01288.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01288_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -41533106 Performing search ... 0% 10 20 30 40 50 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 DB09376 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09376.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 21 --size_y 21 --size_z 21 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB09376_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 837173921 Performing search ... 0% 10 20 30 40 50 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 DB01051 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01051.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 24 --size_z 24 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01051_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1721592690 Performing search ... 0% 10 20 30 40 50 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 DB13265 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13265.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB13265_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1619502786 Performing search ... 0% 10 20 30 40 50 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 DB01157 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01157.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01157_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 428932988 Performing search ... 0% 10 20 30 40 50 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 DB08909 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08909.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 22 --size_y 22 --size_z 22 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB08909_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1307655093 Performing search ... 0% 10 20 30 40 50 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 DB01149 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01149.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -555418544 Performing search ... 0% 10 20 30 40 50 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 DB00298 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00298.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00298_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1189913952 Performing search ... 0% 10 20 30 40 50 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 DB00795 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00795.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 20 --size_y 20 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00795_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1459753250 Performing search ... 0% 10 20 30 40 50 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 DB06707 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06707.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 13 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB06707_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -571926012 Performing search ... 0% 10 20 30 40 50 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 DB00914 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00914.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00914_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 258304368 Performing search ... 0% 10 20 30 40 50 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 DB11073 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11073.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 24 --size_y 26 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB11073_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1423972476 Performing search ... 0% 10 20 30 40 50 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 DB00805 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00805.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00805_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 288027884 Performing search ... 0% 10 20 30 40 50 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 DB00612 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00612.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 18 --size_y 18 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00612_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1930304704 Performing search ... 0% 10 20 30 40 50 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 DB11254 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11254.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB11254_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1461668822 Performing search ... 0% 10 20 30 40 50 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 DB14656 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14656.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB14656_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 296247506 Performing search ... 0% 10 20 30 40 50 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 DB09096 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09096.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB09096_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1138610304 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00577 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00577.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00577_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1977942103 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00412 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00412.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 19 --size_y 19 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00412_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1423120616 Performing search ... 0% 10 20 30 40 50 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 DB00335 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00335.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00335_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -547405219 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09494 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09494.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 23 --size_y 23 --size_z 23 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB09494_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 313152348 Performing search ... 0% 10 20 30 40 50 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 DB00244 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00244.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 12 --size_y 12 --size_z 12 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00244_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1194934036 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09118 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09118.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB09118_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2016079382 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01129 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01129.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 20 --size_y 20 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB01129_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1454710273 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00187 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00187.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 17 --size_y 17 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00187_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -588084984 Performing search ... 0% 10 20 30 40 50 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 DB14175 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14175.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 16 --size_y 16 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB14175_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1087561196 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00233 ../program/vina --receptor ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00233.pdbqt --center_x 332.462 --center_y 221.451 --center_z 201.587 --size_x 12 --size_y 12 --size_z 12 --num_modes 1 --exhaustiveness 8 --out ../dock_file/3561937996@qq.com/bd-screen/20260522100945/screen/DB00233_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1917805236 Performing search ... 0% 10 20 30 40 50 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.