***Start*** ***Start*** Calculate DB06595 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 187168476 Performing search ... 0% 10 20 30 40 50 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 DB09074 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 2110983966 Performing search ... 0% 10 20 30 40 50 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 DB00872 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -703491488 Performing search ... 0% 10 20 30 40 50 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 DB11273 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11273.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/20260420164552/screen/DB11273_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 64912833 Performing search ... 0% 10 20 30 40 50 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 DB00549 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1560518707 Performing search ... 0% 10 20 30 40 50 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 DB00762 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1449894878 Performing search ... 0% 10 20 30 40 50 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 DB00307 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -2061549640 Performing search ... 0% 10 20 30 40 50 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 DB09048 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09048.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/20260420164552/screen/DB09048_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1320609821 Performing search ... 0% 10 20 30 40 50 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 DB00398 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00398.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/20260420164552/screen/DB00398_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 176383080 Performing search ... 0% 10 20 30 40 50 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 DB00210 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00210.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/20260420164552/screen/DB00210_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 935184352 Performing search ... 0% 10 20 30 40 50 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 DB04868 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1877896664 Performing search ... 0% 10 20 30 40 50 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 DB11652 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -356164734 Performing search ... 0% 10 20 30 40 50 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 DB13520 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1387059381 Performing search ... 0% 10 20 30 40 50 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 DB12500 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12500.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/20260420164552/screen/DB12500_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -637868144 Performing search ... 0% 10 20 30 40 50 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 DB01200 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 881127714 Performing search ... 0% 10 20 30 40 50 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 DB15465 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1032240761 Performing search ... 0% 10 20 30 40 50 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 DB09374 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -288540772 Performing search ... 0% 10 20 30 40 50 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 DB11636 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 987271868 Performing search ... 0% 10 20 30 40 50 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 DB09053 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1725480363 Performing search ... 0% 10 20 30 40 50 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 DB11691 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11691.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/20260420164552/screen/DB11691_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1809288704 Performing search ... 0% 10 20 30 40 50 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 DB04038 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 425958586 Performing search ... 0% 10 20 30 40 50 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 DB01070 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -312153920 Performing search ... 0% 10 20 30 40 50 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 DB09143 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09143.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/20260420164552/screen/DB09143_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1354011338 Performing search ... 0% 10 20 30 40 50 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 DB00444 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00444.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/20260420164552/screen/DB00444_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -592431064 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08882 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1090220263 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: -1721439726 Performing search ... 0% 10 20 30 40 50 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 DB01012 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -246378141 Performing search ... 0% 10 20 30 40 50 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 DB08931 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 502838528 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: 1991651146 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: -789753568 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: 1766399600 Performing search ... 0% 10 20 30 40 50 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 DB12001 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12001.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/20260420164552/screen/DB12001_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1030120986 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06603 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -246522629 Performing search ... 0% 10 20 30 40 50 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 DB09063 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09063.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/20260420164552/screen/DB09063_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -406506558 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01395 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -671601667 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: 788356837 Performing search ... 0% 10 20 30 40 50 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 DB08881 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1544464714 Performing search ... 0% 10 20 30 40 50 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 DB01251 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01251.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/20260420164552/screen/DB01251_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -361323058 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: 1926585047 Performing search ... 0% 10 20 30 40 50 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 DB09030 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09030.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/20260420164552/screen/DB09030_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1620456598 Performing search ... 0% 10 20 30 40 50 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 DB00511 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00511.pdbqt --center_x -9.859 --center_y -14.003 --center_z 18.076 --size_x 27 --size_y 19 --size_z 25 --num_modes 1 --exhaustiveness 8 --out ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/DB00511_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -132878960 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: 192330696 Performing search ... 0% 10 20 30 40 50 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 DB00735 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00735.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/20260420164552/screen/DB00735_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 958434028 Performing search ... 0% 10 20 30 40 50 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 DB01436 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1870931410 Performing search ... 0% 10 20 30 40 50 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 DB00197 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 337187855 Performing search ... 0% 10 20 30 40 50 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 DB12792 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -689120332 Performing search ... 0% 10 20 30 40 50 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 DB14723 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14723.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/20260420164552/screen/DB14723_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 49234503 Performing search ... 0% 10 20 30 40 50 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 DB08896 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1530109376 Performing search ... 0% 10 20 30 40 50 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 DB00894 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00894.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/20260420164552/screen/DB00894_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1065719268 Performing search ... 0% 10 20 30 40 50 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 DB00543 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00543.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/20260420164552/screen/DB00543_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -195404832 Performing search ... 0% 10 20 30 40 50 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 DB01126 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1222252682 Performing search ... 0% 10 20 30 40 50 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 DB13953 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 2118518917 Performing search ... 0% 10 20 30 40 50 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 DB00320 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1449918375 Performing search ... 0% 10 20 30 40 50 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 DB15328 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 792111848 Performing search ... 0% 10 20 30 40 50 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 DB08827 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -222322982 Performing search ... 0% 10 20 30 40 50 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 DB00696 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -568679456 Performing search ... 0% 10 20 30 40 50 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 DB09280 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1666510420 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: -1141074270 Performing search ... 0% 10 20 30 40 50 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 DB12887 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12887.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/20260420164552/screen/DB12887_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2143119370 Performing search ... 0% 10 20 30 40 50 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 DB13931 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13931.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/20260420164552/screen/DB13931_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 108575981 Performing search ... 0% 10 20 30 40 50 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 DB11275 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1612459213 Performing search ... 0% 10 20 30 40 50 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 DB11274 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 441418269 Performing search ... 0% 10 20 30 40 50 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 DB01339 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01339.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/20260420164552/screen/DB01339_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1285066807 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -11.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01337 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01337.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/20260420164552/screen/DB01337_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -516628064 Performing search ... 0% 10 20 30 40 50 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 DB11611 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 254560847 Performing search ... 0% 10 20 30 40 50 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 DB08899 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1065581385 Performing search ... 0% 10 20 30 40 50 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 DB11791 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -312252690 Performing search ... 0% 10 20 30 40 50 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 DB01419 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 416437230 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: 328636334 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: 1828437056 Performing search ... 0% 10 20 30 40 50 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 DB00496 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -990095196 Performing search ... 0% 10 20 30 40 50 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 DB05039 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1236933810 Performing search ... 0% 10 20 30 40 50 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 DB11262 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1569219815 Performing search ... 0% 10 20 30 40 50 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 DB11855 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11855.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/20260420164552/screen/DB11855_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1786219255 Performing search ... 0% 10 20 30 40 50 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 DB00685 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1135108848 Performing search ... 0% 10 20 30 40 50 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 DB11799 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11799.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/20260420164552/screen/DB11799_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2120781440 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: -1423581796 Performing search ... 0% 10 20 30 40 50 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 DB09079 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 57002380 Performing search ... 0% 10 20 30 40 50 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 DB15035 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB15035.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/20260420164552/screen/DB15035_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -949679312 Performing search ... 0% 10 20 30 40 50 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 DB00941 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1186935868 Performing search ... 0% 10 20 30 40 50 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 DB09319 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -860115942 Performing search ... 0% 10 20 30 40 50 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 DB01619 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 243272216 Performing search ... 0% 10 20 30 40 50 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 DB13074 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1572327448 Performing search ... 0% 10 20 30 40 50 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 DB06210 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06210.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/20260420164552/screen/DB06210_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -771758736 Performing search ... 0% 10 20 30 40 50 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 DB00153 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1224200374 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: -546019270 Performing search ... 0% 10 20 30 40 50 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 DB12523 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: 1691234822 Performing search ... 0% 10 20 30 40 50 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 DB05812 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1125640551 Performing search ... 0% 10 20 30 40 50 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 DB06077 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -388675448 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: -1427474681 Performing search ... 0% 10 20 30 40 50 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 DB08875 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08875.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/20260420164552/screen/DB08875_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 783426160 Performing search ... 0% 10 20 30 40 50 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 DB00246 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -1654096067 Performing search ... 0% 10 20 30 40 50 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 DB00990 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/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/20260420164552/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: -201391370 Performing search ... 0% 10 20 30 40 50 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 DB00222 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00222.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/20260420164552/screen/DB00222_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 528650738 Performing search ... 0% 10 20 30 40 50 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 DB00408 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00408.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/20260420164552/screen/DB00408_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1289318768 Performing search ... 0% 10 20 30 40 50 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 DB06717 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06717.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/20260420164552/screen/DB06717_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2022146008 Performing search ... 0% 10 20 30 40 50 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/20260420164552/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/20260420164552/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: -1423408389 Performing search ... 0% 10 20 30 40 50 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 DB15444 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB15444.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/20260420164552/screen/DB15444_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1373520086 Performing search ... 0% 10 20 30 40 50 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 DB12015 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12015.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/20260420164552/screen/DB12015_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -305317884 Performing search ... 0% 10 20 30 40 50 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 DB00363 ../program/vina --receptor ../dock_file/2218740167@qq.com/bd-screen/20260420164552/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00363.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/20260420164552/screen/DB00363_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 440212492 Performing search ... 0% 10 20 30 40 50 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.