***Start*** ***Start*** Calculate DB00222 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00222.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 25 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/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: 1318134620 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00158 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00158.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00158_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -893444122 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00878 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00878.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 26 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00878_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1100465104 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01329 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01329.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01329_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -364619320 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09065 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09065.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09065_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 788814776 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00738 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00738.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00738_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1009960428 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13947 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13947.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 26 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB13947_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1963230730 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB14001 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14001.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB14001_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -269387338 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09079 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09079.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/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: -815763410 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01102 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01102.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 22 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01102_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 226075601 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12313 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12313.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 27 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB12313_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1963243237 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00947 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00947.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 30 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00947_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1332230228 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09050 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09050.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09050_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 295303323 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00944 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00944.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 28 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00944_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1716314186 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01247 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01247.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01247_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2083073799 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09082 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09082.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 25 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09082_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1174155321 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06441 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06441.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB06441_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -115040308 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01132 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01132.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01132_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1790302368 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13955 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13955.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 26 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB13955_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 900218624 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00938 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00938.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00938_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1282213478 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00502 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00502.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00502_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 651418576 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -2.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12954 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12954.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB12954_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -953019496 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09120 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09120.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09120_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -92099013 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06152 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06152.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB06152_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1625893386 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01396 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01396.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 29 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01396_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1804859502 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00813 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00813.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00813_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -738044436 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -3.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11207 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11207.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB11207_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 956856471 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06016 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06016.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB06016_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1825489280 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13142 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13142.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB13142_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1546927559 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00746 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00746.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 27 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00746_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -727682708 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB04908 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04908.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 20 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB04908_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 704143212 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00645 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00645.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00645_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -900259216 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01288 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01288.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01288_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 783122698 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00612 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00612.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00612_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1797647884 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00213 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00213.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00213_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 758246213 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00867 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00867.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00867_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1308520764 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01393 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01393.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01393_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1279942754 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09149 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09149.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 445822992 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB14104 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14104.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB14104_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -249551120 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB14658 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14658.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 26 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB14658_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -145588509 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11117 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11117.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB11117_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2105315565 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08868 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08868.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB08868_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1240495424 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00243 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00243.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00243_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 516112500 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01254 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01254.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01254_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -988099896 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09374 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09374.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 27 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/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: -53935378 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00414 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00414.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00414_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 821165565 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00868 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00868.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 30 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00868_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1801922920 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00857 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00857.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00857_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -737989672 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -3.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09345 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09345.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 20 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09345_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 126851364 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06695 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06695.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 27 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB06695_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 999398296 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08893 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08893.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB08893_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -153615292 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00762 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00762.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 25 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/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: -1509037078 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12371 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12371.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB12371_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 270409111 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01263 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01263.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 29 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01263_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1240873702 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01238 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01238.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 25 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01238_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1722819119 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06654 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06654.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB06654_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 152953782 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09143 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09143.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/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: 1044614266 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB14196 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14196.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB14196_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1997873000 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB04209 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04209.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 27 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB04209_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1436229616 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09128 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09128.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 25 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09128_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -164549760 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01051 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01051.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01051_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 792566136 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11591 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11591.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB11591_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1482413996 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00398 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00398.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 22 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/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: -1191863420 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB05351 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB05351.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB05351_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 556838493 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -3.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13265 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13265.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 29 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB13265_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1911500739 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB13125 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB13125.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB13125_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1102359360 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09026 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09026.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09026_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1199516199 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01232 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01232.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01232_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 593590658 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01267 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01267.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 22 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01267_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 400631749 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12401 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12401.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB12401_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1245276416 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00187 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00187.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00187_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1508650481 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00735 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00735.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/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: -1871505264 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00656 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00656.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00656_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -999049286 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00341 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00341.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00341_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 504417344 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -1.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00503 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00503.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00503_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1622175210 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB11190 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB11190.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 29 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB11190_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -459805886 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB14185 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14185.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 26 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB14185_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 768822280 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB06636 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB06636.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 25 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB06636_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 68969010 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09552 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09552.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 25 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09552_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1754224404 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00417 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00417.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00417_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 364334084 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB04861 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04861.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 20 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB04861_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1247778376 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01079 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01079.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01079_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1034124541 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB14656 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14656.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB14656_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -146220624 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09081 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09081.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09081_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 710873257 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01012 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01012.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/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: -70123026 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.4 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01166 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01166.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01166_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1651775336 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -3.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00643 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00643.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00643_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -909735537 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.8 0.000 0.000 Writing output ... done. ***Start*** Calculate DB04953 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB04953.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB04953_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -56486708 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01219 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01219.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01219_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 470676716 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -3.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08954 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08954.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB08954_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2130958294 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB14703 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB14703.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB14703_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -469059667 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00865 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00865.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00865_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1341447922 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.3 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00805 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00805.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00805_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1056584349 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.2 0.000 0.000 Writing output ... done. ***Start*** Calculate DB09049 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB09049.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 26 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB09049_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1033514848 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB08889 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB08889.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 23 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB08889_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -329448943 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 Writing output ... done. ***Start*** Calculate DB12839 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB12839.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 19 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB12839_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1639769490 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB15467 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB15467.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB15467_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1588207324 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB03796 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB03796.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 22 --size_y 24 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB03796_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -719520889 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.0 0.000 0.000 Writing output ... done. ***Start*** Calculate DB01297 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB01297.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 16 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB01297_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 199247508 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -3.6 0.000 0.000 Writing output ... done. ***Start*** Calculate DB00518 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260522161035/screen/receptor.pdbqt --ligand ../lib/pdbqt/fdaapp_new/DB00518.pdbqt --center_x 86.652 --center_y -3.918 --center_z 22.987 --size_x 17 --size_y 17 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260522161035/screen/DB00518_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 339772800 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -3.7 0.000 0.000 Writing output ... done.