***Start*** ***Start*** Calculate DB06595 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06595.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB06595_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1453985080 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -13.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00696 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00696.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00696_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -253935288 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -13.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09074 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09074.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB09074_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1720000866 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11630 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11630.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11630_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -822360634 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08827 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08827.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB08827_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 568611786 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09280 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09280.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB09280_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 367794796 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00320 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00320.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00320_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1858431458 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00984 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00984.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/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: -922181808 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13520 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13520.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB13520_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -200508283 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00549 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00549.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00549_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1276797350 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB15465 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB15465.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 17 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB15465_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -611362304 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11611 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11611.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11611_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 861501772 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11791 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11791.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 17 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11791_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1170796467 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00481 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00481.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00481_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 310968675 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00496 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00496.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00496_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1813492531 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11636 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11636.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 16 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11636_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 471688798 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01419 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01419.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01419_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1307181847 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB14703 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14703.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB14703_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -469914204 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00307 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00307.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 17 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00307_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1636415602 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB04038 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04038.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB04038_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -166494740 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09291 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09291.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB09291_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1937944776 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09238 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09238.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB09238_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 298084278 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00685 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00685.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 17 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00685_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1676310148 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00619 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00619.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00619_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -197478656 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01012 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01012.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01012_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1319918552 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB05039 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB05039.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB05039_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1497695236 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09079 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09079.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB09079_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 575620624 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00845 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00845.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00845_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -447363802 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08881 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08881.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 17 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB08881_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1040383042 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01395 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01395.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 17 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01395_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1069379904 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13345 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13345.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB13345_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1804354078 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09319 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09319.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB09319_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -226342992 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13074 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13074.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 17 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB13074_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1274768090 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00966 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00966.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00966_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 281348694 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00673 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00673.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00673_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1077163092 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01051 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01051.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/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: -828666669 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB04834 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04834.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB04834_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -728425834 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB14541 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14541.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB14541_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 796449112 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12924 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12924.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB12924_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1567050344 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB05812 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB05812.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 17 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB05812_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1978089904 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06626 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06626.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/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: -1240134096 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11274 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11274.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11274_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -490305536 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00932 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00932.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00932_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 290689295 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13874 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13874.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB13874_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 501306968 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00246 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00246.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00246_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1101393931 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01436 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01436.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01436_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 370079354 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00872 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00872.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00872_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1127339250 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00941 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00941.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/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: -947795799 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01259 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01259.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01259_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -143030424 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11942 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11942.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 16 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11942_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1867568572 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06401 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06401.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB06401_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1160459692 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01126 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01126.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01126_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 478036056 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13953 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13953.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB13953_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1241124681 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB04868 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04868.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB04868_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1987914944 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00972 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00972.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 16 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00972_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 830201600 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11703 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11703.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11703_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1578477309 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11986 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11986.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11986_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1953394048 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11275 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11275.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11275_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1170262994 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08896 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08896.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/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: -377522482 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01200 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01200.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01200_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1114594855 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08901 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08901.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB08901_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1664538060 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08899 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08899.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB08899_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 541849984 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB15328 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB15328.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB15328_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2026568300 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -12.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12978 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12978.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB12978_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 117657570 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00637 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00637.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00637_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1596451928 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB04842 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04842.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB04842_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1923538036 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06212 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06212.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB06212_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -421018986 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09053 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09053.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB09053_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1059264976 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01619 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01619.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 14 --size_y 14 --size_z 14 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01619_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1746520478 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01070 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01070.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01070_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1010083202 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11262 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11262.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11262_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -260301320 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08882 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08882.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB08882_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 266527021 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00590 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00590.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00590_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1037073668 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11652 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11652.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11652_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -895523745 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11952 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11952.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 16 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB11952_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1198534376 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08931 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08931.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB08931_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -444293430 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00762 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00762.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00762_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1041945640 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00950 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00950.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00950_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1828817173 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00197 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00197.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00197_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -938377786 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB02703 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB02703.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB02703_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 555286574 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06077 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06077.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 21 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB06077_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2053403705 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06603 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06603.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/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: -767175960 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00180 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00180.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 17 --size_y 14 --size_z 17 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00180_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -11439912 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00153 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00153.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00153_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1464434208 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08865 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08865.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB08865_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1198653382 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08822 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08822.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB08822_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 284641456 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12523 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12523.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB12523_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1760089490 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01100 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01100.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01100_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1004344111 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00642 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00642.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 18 --size_y 14 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00642_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 502698874 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00796 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00796.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00796_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2012713305 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09374 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09374.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/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: 1831433432 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01601 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01601.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB01601_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 54043695 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00773 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00773.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00773_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1019742834 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13954 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13954.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 19 --size_y 14 --size_z 19 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB13954_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1566134304 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00990 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00990.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 15 --size_y 14 --size_z 15 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00990_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -819268754 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11637 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11637.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 22 --size_y 19 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/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: -85760158 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00342 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00342.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB00342_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -360462512 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12792 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12792.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 16 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB12792_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1878662868 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09272 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09272.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 20 --size_y 19 --size_z 20 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB09272_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1675370552 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12952 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12952.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 16 --size_y 14 --size_z 16 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420203644/screen/DB12952_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1909976282 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.6 0.000 0.000 Writing output ... done.