***Start*** ***Start*** Calculate TN5031 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN5031.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN5031_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 926063378 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3816 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3816.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3816_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1348181288 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T4953 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4953.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4953_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2130848270 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T0579 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0579.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T0579_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -609886708 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T2876 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2876.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2876_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1952887888 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3343 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3343.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3343_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -792286522 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T1135 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1135.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T1135_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -15168520 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2244 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2244.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN2244_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 772501624 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2816 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2816.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2816_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1967671342 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2879 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2879.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2879_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -415652712 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T1027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1027.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T1027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1137478034 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2084 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2084.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4S2084_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1919599343 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8260 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8260.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T8260_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1519136832 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1435 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1435.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T6S1435_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1997594703 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2283 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2283.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5S2283_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1176986309 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1142 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1142.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN1142_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -392635274 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5814.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5814_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 384491220 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T8205 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8205.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T8205_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 209907636 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0053 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0053.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5S0053_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1896054755 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1572 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1572.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T6S1572_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -849101889 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1461 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1461.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN1461_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 701821509 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3001 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3001.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3001_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1850820138 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5710 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5710.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5710_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1067498603 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1959 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1959.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5S1959_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1476247700 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8114 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8114.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T8114_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1266636922 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3824 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3824.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3824_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 595558403 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2175 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2175.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2175_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 641360372 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2177 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2177.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2177_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1421327166 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T8194 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8194.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T8194_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 726801852 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T7999 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7999.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T7999_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2018879340 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2357 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2357.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN2357_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1241713363 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T7052 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7052.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T7052_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1089226150 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S1702 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1702.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2S1702_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1653648804 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0788 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0788.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5S0788_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -97629824 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TC0027 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TC0027.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TC0027_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 536970180 Performing search ... 0% 10 20 30 40 50 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 T5S1331 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1331.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5S1331_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1248794284 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T5691 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5691.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5691_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 308918008 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0137 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0137.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3S0137_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1862143356 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0878 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0878.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4S0878_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -876230144 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2063 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2063.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4S2063_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 677559366 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3814 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3814.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3814_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2066984816 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T1238 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1238.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T1238_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -514315530 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3843 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3843.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3843_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 263423011 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T0610 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0610.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T0610_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1814409909 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T7846 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7846.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T7846_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1701694842 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3776 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3776.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3776_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -918901334 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2347 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2347.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN2347_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -140037520 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3866 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3866.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3866_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 638826834 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3867 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3867.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3867_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2100094925 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S0961 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0961.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2S0961_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1320667408 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T2967 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2967.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2967_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1288201018 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T4519 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4519.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4519_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 572731680 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T8184 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8184.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T8184_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1383671898 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T3807 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3807.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3807_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1736996744 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T8245 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8245.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T8245_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1551287044 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1490 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1490.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN1490_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1192217599 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2836 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2836.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2836_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 362023481 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5240 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5240.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5240_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1601579360 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3399 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3399.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3399_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -816678733 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1774 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1774.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN1774_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -35110728 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2998 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2998.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2998_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 745346781 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5711 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5711.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5711_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1953000224 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T2174 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2174.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2174_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1164953156 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T2912 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2912.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2912_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -567776384 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0804 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0804.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3S0804_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1624007296 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2858 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2858.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2858_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -73640298 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1683 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1683.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T6S1683_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1796787648 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4957 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4957.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4957_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -120509830 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2910 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2910.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2910_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1854273873 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1273 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1273.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN1273_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 701327362 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1891 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1891.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN1891_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2043238745 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T0062 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0062.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T0062_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -181604832 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2008 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2008.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN2008_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1501164561 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2435 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2435.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN2435_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -465107640 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S1068 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S1068.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3S1068_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 312619725 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T4652 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4652.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4652_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1864711473 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1154 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1154.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN1154_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -872555325 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T7472 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7472.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T7472_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 682904049 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3928 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3928.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3928_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 721986536 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2151 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2151.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN2151_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1317506954 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T4946 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4946.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4946_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2101410346 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2080 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2080.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN2080_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -472743693 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3668 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3668.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3668_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1084969409 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T1737 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1737.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T1737_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1657333110 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T1125 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1125.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T1125_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -271135566 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2683 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2683.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN2683_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1450806373 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0136 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0136.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3S0136_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1293176293 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S1464 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1464.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2S1464_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1040039168 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3319 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3319.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3319_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1419938008 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T8158 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8158.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T8158_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -546855807 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0692 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0692.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4S0692_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -492595248 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T6491 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6491.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T6491_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 300315392 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S2157 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S2157.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T4S2157_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1077499370 Performing search ... 0% 10 20 30 40 50 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 T2992 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2992.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2992_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1123338510 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2111 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2111.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TN2111_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1901085372 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5716 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5716.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5716_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1085964424 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T3233 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3233.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T3233_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1863713088 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2899 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2899.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 18 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T2899_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1643391146 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TJS1159 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS1159.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/TJS1159_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -857774336 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2347 ../program/vina --receptor ../dock_file/Guest/bd-screen/20260510194328/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2347.pdbqt --center_x 56.363 --center_y 96.212 --center_z -8.155 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Guest/bd-screen/20260510194328/screen/T5S2347_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -72718279 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done.