# If you used AutoDock Vina in your work, please cite: #
# # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\10Z_Heptadecenoic_acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -518292224 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.7 0.000 0.000 2 -4.7 2.783 6.694 3 -4.6 5.375 7.722 4 -4.6 2.181 5.209 5 -4.5 7.042 10.682 6 -4.5 4.677 8.499 7 -4.5 2.851 5.265 8 -4.5 2.403 4.799 9 -4.3 7.292 11.037 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\11_Deoxocucurbitacin_I_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -342708220 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 2 -6.7 3.937 8.549 3 -6.7 3.486 7.363 4 -6.5 2.579 8.522 5 -6.5 5.931 9.303 6 -6.5 3.628 5.965 7 -6.4 7.260 9.922 8 -6.3 2.332 8.356 9 -6.3 3.835 5.810 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\12_oxo_Phytodienoic_Acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1945923424 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 2 -5.2 1.972 5.938 3 -5.1 2.164 5.719 4 -5.1 1.819 5.182 5 -5.0 2.872 6.116 6 -5.0 1.468 2.187 7 -4.8 2.834 5.931 8 -4.7 4.241 8.032 9 -4.6 2.273 3.445 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
1345_Tetrahydroxycyclohexanecarboxylic acid_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -325651656 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.0 0.000 0.000 2 -4.9 3.277 5.023 3 -4.7 1.044 3.020 4 -4.5 1.386 2.023 5 -4.5 2.472 3.422 6 -4.4 1.993 3.682 7 -4.4 1.515 3.433 8 -4.4 2.687 3.623 9 -4.2 2.887 4.458 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
1345_Tetrahydroxycyclohexanecarboxylic_acid_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -724617148 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.0 0.000 0.000 2 -4.8 3.430 5.266 3 -4.5 2.479 3.439 4 -4.5 3.567 5.509 5 -4.4 2.002 3.740 6 -4.4 1.509 3.477 7 -4.4 2.734 3.687 8 -4.1 9.686 11.606 9 -4.1 13.747 15.547 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\1368_Naphthalenetetrol_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2000603620 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.2 0.000 0.000 2 -6.1 0.050 4.137 3 -5.8 1.194 4.817 4 -5.7 1.193 3.114 5 -5.7 1.577 3.885 6 -5.6 1.552 2.384 7 -5.5 1.933 2.950 8 -5.5 1.957 4.219 9 -5.5 1.276 4.855 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
13S_hydroxyoctadecadienoic_acid_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1276369376 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.2 0.000 0.000 2 -5.2 4.241 7.390 3 -5.0 2.251 3.700 4 -5.0 2.580 5.596 5 -4.9 1.374 6.107 6 -4.9 2.347 6.854 7 -4.8 4.025 6.035 8 -4.8 2.046 5.068 9 -4.8 2.913 4.673 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\13_S_HpOTrE_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -165590640 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 2 -5.9 2.356 2.887 3 -5.7 1.912 8.860 4 -5.7 2.251 7.514 5 -5.7 3.298 6.693 6 -5.6 2.202 7.359 7 -5.5 4.052 8.890 8 -5.5 2.214 8.264 9 -5.5 1.893 8.430 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
22_Bis_4_Hydroxy_3_Methylphenyl_Propane_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1377492032 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 2 -4.7 2.419 4.744 3 -4.7 4.227 6.170 4 -4.6 7.068 9.183 5 -4.6 6.822 8.877 6 -4.5 1.913 4.087 7 -4.5 4.700 8.509 8 -4.4 6.224 9.509 9 -4.3 2.075 5.399 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
2_Dodecylbenzenesulfonic_acid_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 160877824 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 2 -5.4 1.601 2.883 3 -5.4 0.931 3.168 4 -5.4 1.619 2.794 5 -5.3 1.514 3.097 6 -5.3 3.216 6.224 7 -5.2 1.594 2.209 8 -5.0 3.479 6.900 9 -4.9 1.226 2.568 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\2_morpholinoacetic_acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -221209760 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.5 0.000 0.000 2 -4.5 2.059 2.835 3 -4.1 1.864 2.693 4 -4.1 0.997 1.865 5 -4.0 3.026 5.196 6 -4.0 2.704 3.317 7 -3.9 1.692 4.529 8 -3.8 2.995 5.419 9 -3.8 2.608 5.002 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\3_BHA_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 835203036 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.3 0.000 0.000 2 -5.1 1.390 1.520 3 -4.8 1.544 4.314 4 -4.8 1.478 2.080 5 -4.8 2.184 4.441 6 -4.7 2.053 4.312 7 -4.3 2.008 3.538 8 -4.3 10.812 12.368 9 -4.3 1.484 3.692 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\4_beta_Phorbol_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 821344408 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 2 -5.8 4.035 5.517 3 -5.8 3.859 7.745 4 -5.7 8.419 11.107 5 -5.7 3.214 6.439 6 -5.7 9.033 10.855 7 -5.7 2.658 5.415 8 -5.5 10.429 12.717 9 -5.5 2.112 4.724 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\8E_Amino_octadecene_triol_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 490747920 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.8 0.000 0.000 2 -4.6 3.839 6.663 3 -4.5 3.693 6.549 4 -4.5 5.846 7.604 5 -4.5 4.010 6.675 6 -4.4 3.823 6.511 7 -4.3 3.011 4.439 8 -4.3 1.615 2.273 9 -4.3 3.322 4.627 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\9Z_9Octadecenamide_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1199317532 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.8 0.000 0.000 2 -4.7 6.244 8.422 3 -4.6 5.492 8.107 4 -4.6 3.731 5.845 5 -4.6 3.624 5.286 6 -4.4 4.245 7.061 7 -4.4 2.078 3.805 8 -4.4 2.283 4.516 9 -4.3 5.254 8.145 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Acarbose_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -330654408 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.2 0.000 0.000 2 -6.2 3.895 5.873 3 -6.0 1.597 2.801 4 -6.0 4.353 6.107 5 -5.9 3.540 9.857 6 -5.8 4.389 6.171 7 -5.8 5.145 11.523 8 -5.7 5.251 11.738 9 -5.7 5.134 7.330 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Acetoxy_dimethyl_methylene_oxo_decahydrooxireno_cyclodeca_furan_yl_methacrylate_out .pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 621622528 Performing search ... 0% 10 20 30 40 50 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 2 -6.6 2.078 7.140 3 -6.1 2.395 7.070 4 -5.7 7.703 9.758 5 -5.7 3.930 7.190 6 -5.6 3.099 7.579 7 -5.5 2.971 4.983 8 -5.2 7.332 9.271 9 -5.1 2.752 7.198 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Adenine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1060963584 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 2 -5.1 0.906 2.426 3 -5.0 0.863 3.669 4 -5.0 0.824 2.901 5 -4.7 0.990 2.524 6 -4.6 2.553 3.116 7 -4.5 2.016 3.755 8 -4.5 1.925 3.394 9 -4.4 1.874 4.419 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Amino_deoxy_O_D_galactopyranosyl_D_glucose_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1471701884 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.5 0.000 0.000 2 -5.3 2.056 4.114 3 -5.1 2.131 6.709 4 -4.9 1.685 2.707 5 -4.9 2.723 4.159 6 -4.8 2.036 5.850 7 -4.6 2.253 5.603 8 -4.6 1.860 5.814 9 -4.6 8.896 11.180 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Androstenedione_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1506658944 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.3 2.503 6.301 3 -6.3 4.301 6.085 4 -6.2 4.908 7.215 5 -5.9 10.520 12.178 6 -5.8 4.030 5.543 7 -5.5 9.283 11.967 8 -5.3 10.311 13.196 9 -5.3 6.163 10.011 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Anhydro_tetrahydroxy_oxo_xanthenyl_hexitol_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1129951344 Performing search ... 0% 10 20 30 40 50 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 2 -6.7 4.213 5.710 3 -6.6 5.267 7.526 4 -6.5 5.812 8.946 5 -6.3 4.120 5.405 6 -6.3 7.567 11.180 7 -5.9 1.895 8.776 8 -5.9 4.791 6.608 9 -5.8 2.216 8.852 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\aromadendrin_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 803259576 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 2 -6.3 1.808 2.252 3 -6.2 1.773 3.210 4 -6.2 1.747 6.977 5 -6.0 2.892 4.321 6 -6.0 4.310 7.547 7 -6.0 3.765 5.748 8 -5.9 2.044 6.913 9 -5.9 2.691 6.742 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Bellidifolin_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -299035768 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.2 0.000 0.000 2 -6.2 1.205 5.688 3 -6.0 9.420 11.214 4 -5.9 2.298 3.730 5 -5.9 1.214 1.516 6 -5.8 2.231 5.718 7 -5.7 2.112 6.485 8 -5.5 1.605 5.878 9 -5.5 2.044 5.432 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Bis_ethylhexyl_phthalate_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -163941824 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 2 -5.8 2.139 7.985 3 -5.7 2.746 7.457 4 -5.7 2.345 7.628 5 -5.7 0.820 2.230 6 -5.7 1.847 7.871 7 -5.6 1.409 2.920 8 -5.6 1.878 4.060 9 -5.5 3.020 6.982 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Boldione_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 601165072 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 2 -6.5 3.186 5.811 3 -6.5 3.768 5.328 4 -6.5 4.062 5.916 5 -6.3 2.327 6.168 6 -6.3 4.777 6.829 7 -6.3 1.483 6.650 8 -5.9 4.848 6.251 9 -5.8 10.628 12.305 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Carboxypropyl_amino_deoxy_beta_D_fructofuranose_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1569627360 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 2 -5.6 2.090 6.606 3 -5.4 2.780 6.804 4 -5.1 10.310 11.641 5 -5.1 2.251 2.645 6 -5.1 2.304 6.485 7 -4.9 3.213 6.434 8 -4.8 2.195 7.441 9 -4.8 3.111 7.399 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Choline_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2038950400 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -2.9 0.000 0.000 2 -2.7 8.492 9.164 3 -2.7 1.665 2.247 4 -2.7 9.088 9.938 5 -2.6 2.838 3.687 6 -2.6 1.224 2.055 7 -2.6 11.176 12.088 8 -2.6 9.302 10.133 9 -2.6 9.267 10.044 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Curcumene_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1181420160 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 2 -5.7 1.646 3.241 3 -5.7 2.294 4.532 4 -5.7 1.314 6.359 5 -5.6 1.055 2.128 6 -5.5 2.162 4.465 7 -5.5 2.751 6.162 8 -5.4 3.263 6.346 9 -5.4 2.263 6.419 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Cyclohexylmethyl_oxazolyl_methyl_piperidinyl_pyridinylmethyl_acetamide_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -355770472 Performing search ... 0% 10 20 30 40 50 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 2 -7.4 1.823 9.143 3 -7.4 3.737 6.760 4 -7.3 4.265 6.393 5 -7.2 1.512 2.288 6 -7.2 1.914 8.206 7 -7.0 3.944 9.822 8 -7.0 5.056 8.302 9 -6.9 5.221 7.270 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Cynaroside_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2075195440 Performing search ... 0% 10 20 30 40 50 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 2 -7.3 1.300 1.383 3 -7.2 3.973 9.214 4 -7.1 4.669 9.849 5 -7.0 5.630 8.538 6 -6.8 4.917 8.007 7 -6.8 3.358 5.755 8 -6.7 3.699 9.576 9 -6.7 4.437 8.939 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
C_methylerythritol_phosphate_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1468605848 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.8 0.000 0.000 2 -4.8 1.219 1.362 3 -4.8 2.445 5.249 4 -4.5 2.906 5.584 5 -4.5 1.672 2.677 6 -4.3 2.472 5.111 7 -4.2 2.550 4.811 8 -4.1 1.600 2.355 9 -4.1 10.012 11.782 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Dibutyl_sebacate_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -293693152 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.6 0.000 0.000 2 -4.5 5.494 9.766 3 -4.4 7.424 10.193 4 -4.4 7.110 10.033 5 -4.3 6.172 8.949 6 -4.3 5.556 8.795 7 -4.3 1.342 7.156 8 -4.2 5.778 8.296 9 -4.2 2.582 7.587 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Dihydroxy_isopropyl_methoxy_tetramethyl_oxo_tetrahydrospiro_pyran_trioxatetracyclo_ pentacosa_dideoxy_O_methyl_alpha_L_arabino_hexopyranoside_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -550780528 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 2 -7.4 1.102 1.819 3 -6.9 4.057 10.967 4 -6.9 3.534 8.987 5 -6.8 2.705 8.086 6 -6.8 2.725 3.995 7 -6.8 2.486 10.495 8 -6.8 2.992 9.326 9 -6.7 3.136 11.427 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Dimethylsulfamoyl_phenyl_naphthyl_oxadiazolyl_sulfanyl_acetamide_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -78886088 Performing search ... 0% 10 20 30 40 50 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 2 -8.3 1.473 1.756 3 -8.2 3.995 8.706 4 -8.2 4.118 6.105 5 -8.0 4.929 9.330 6 -7.7 3.744 4.427 7 -7.4 5.840 10.315 8 -7.4 5.960 9.262 9 -7.2 3.365 4.088 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\DL_Malic_Acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1859378048 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.7 0.000 0.000 2 -4.1 1.437 3.874 3 -4.0 1.030 1.905 4 -3.9 1.298 3.819 5 -3.9 1.952 2.517 6 -3.8 2.485 4.785 7 -3.7 11.632 12.294 8 -3.7 1.938 4.268 9 -3.7 1.511 3.906 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\DL_Stachydrine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2093369352 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -3.8 0.000 0.000 2 -3.8 0.286 1.032 3 -3.8 3.171 4.003 4 -3.8 1.422 2.564 5 -3.7 8.828 10.136 6 -3.6 8.933 10.348 7 -3.6 1.845 2.923 8 -3.6 8.233 9.055 9 -3.5 2.251 3.197 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\DL_Valine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1248835328 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.2 0.000 0.000 2 -4.1 2.497 3.239 3 -3.9 2.659 3.882 4 -3.8 1.911 3.251 5 -3.7 4.553 5.464 6 -3.6 2.016 2.383 7 -3.6 1.622 2.320 8 -3.5 3.401 4.225 9 -3.5 5.065 5.722 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\D_PANTOTHENIC_ACID_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 937778096 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.8 0.000 0.000 2 -4.7 2.142 5.892 3 -4.6 2.638 4.936 4 -4.6 1.790 5.123 5 -4.6 10.405 11.739 6 -4.6 10.337 11.873 7 -4.5 2.110 5.606 8 -4.5 1.772 2.227 9 -4.4 4.527 6.411 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\D_pos_proline_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1184871040 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.1 0.000 0.000 2 -4.0 4.795 5.602 3 -4.0 2.468 3.071 4 -3.8 1.996 2.611 5 -3.7 2.903 3.806 6 -3.7 4.104 4.863 7 -3.7 4.296 5.213 8 -3.6 4.704 5.667 9 -3.5 5.243 6.226 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Ethinylestradiol_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1979086176 Performing search ... 0% 10 20 30 40 50 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 2 -7.3 1.554 6.846 3 -6.8 3.961 6.260 4 -6.6 4.401 7.301 5 -6.5 2.473 4.304 6 -6.5 1.508 2.046 7 -6.3 7.828 10.232 8 -6.2 1.521 3.124 9 -6.2 4.335 7.074 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Ethylparaben_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 947024776 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 2 -5.3 1.795 2.986 3 -5.1 2.052 3.335 4 -5.0 3.468 6.518 5 -4.9 3.055 5.513 6 -4.8 2.996 4.647 7 -4.7 3.737 6.336 8 -4.7 3.362 5.474 9 -4.6 4.121 6.570 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Gamma_Aminobutyric_acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -338887200 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.0 0.000 0.000 2 -3.7 1.767 1.881 3 -3.6 1.130 1.621 4 -3.4 5.274 5.966 5 -3.4 5.308 5.930 6 -3.4 4.036 4.765 7 -3.4 2.379 2.623 8 -3.3 2.998 3.569 9 -3.2 5.437 6.047 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\gibberellin_A12_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 173343056 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 2 -5.8 1.238 1.512 3 -5.8 2.755 5.242 4 -5.5 10.330 12.942 5 -5.5 2.115 3.946 6 -5.4 10.293 12.135 7 -5.3 9.460 12.117 8 -5.3 2.599 4.354 9 -5.2 2.084 4.522 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Hexose_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 437316496 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.0 0.000 0.000 2 -4.8 1.775 2.371 3 -4.7 1.461 3.895 4 -4.6 1.331 4.341 5 -4.6 1.514 3.867 6 -4.4 1.872 3.707 7 -4.2 2.174 4.122 8 -4.1 1.995 2.179 9 -4.1 2.776 4.089 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Hydroxymethyl_pentamethyl_propionyl_decahydro_spiro_cyclopenta_phenanthrene_furan_d ione_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1013573968 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.9 2.355 7.284 3 -6.8 7.134 9.419 4 -6.2 7.789 11.448 5 -6.1 7.296 11.570 6 -6.0 2.426 3.622 7 -6.0 3.781 6.197 8 -6.0 3.675 7.234 9 -6.0 2.802 7.624 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Hydroxy_methoxy_methoxyphenyl_chromenone_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 983432648 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -7.1 0.097 1.042 3 -6.6 2.481 7.659 4 -6.4 1.498 1.789 5 -6.1 2.444 6.709 6 -6.1 3.021 4.456 7 -5.9 3.972 5.331 8 -5.8 9.328 10.535 9 -5.6 4.160 6.200 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\isopropylmalic_acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2067234360 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.2 0.000 0.000 2 -5.1 1.650 3.953 3 -4.5 3.126 5.035 4 -4.5 3.907 5.359 5 -4.4 1.781 3.600 6 -4.4 3.156 4.819 7 -4.4 1.997 3.015 8 -4.3 1.894 4.425 9 -4.3 2.116 3.396 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Isorhamnetin_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 11338104 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 2 -6.8 2.656 7.199 3 -6.8 1.813 7.109 4 -6.7 1.580 3.380 5 -6.6 1.893 7.144 6 -6.5 2.719 4.663 7 -6.2 2.084 6.920 8 -6.2 2.548 4.526 9 -6.2 3.096 4.897 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Khellin_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1543908328 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 2 -5.8 1.053 4.469 3 -5.7 1.349 3.271 4 -5.6 1.480 5.709 5 -5.6 1.473 5.660 6 -5.5 1.662 3.933 7 -5.1 2.972 3.793 8 -5.1 1.891 4.865 9 -5.0 1.395 3.747 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Koenigine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1021359216 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.8 1.756 6.961 3 -6.5 4.006 7.762 4 -6.3 4.730 7.349 5 -6.3 4.186 6.389 6 -6.1 3.559 7.204 7 -6.0 5.775 9.185 8 -5.8 9.155 11.851 9 -5.7 5.747 7.454 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\kresoxim_methyl_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 797268288 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.4 1.062 2.210 3 -6.1 1.714 5.846 4 -6.0 1.971 5.370 5 -6.0 1.637 2.796 6 -5.9 1.821 3.243 7 -5.8 1.825 3.255 8 -5.8 1.870 5.177 9 -5.8 1.777 2.926 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Luteolin_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -254690316 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -6.8 2.227 3.754 3 -6.8 1.112 2.641 4 -6.7 2.143 7.190 5 -6.6 1.576 7.028 6 -6.6 3.492 6.581 7 -6.5 3.405 7.279 8 -6.4 1.208 7.028 9 -5.9 3.164 5.999 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\L_Phenylalanine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1141031984 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 2 -5.6 0.211 1.684 3 -5.4 1.333 1.863 4 -5.3 1.359 2.001 5 -5.3 4.000 5.257 6 -4.9 3.398 4.525 7 -4.8 4.848 6.237 8 -4.8 5.136 6.620 9 -4.4 4.226 5.245 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\L_pos_Isoleucine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -203450296 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.5 0.000 0.000 2 -4.3 1.757 2.430 3 -4.2 1.976 2.431 4 -3.9 4.360 5.124 5 -3.9 2.988 4.070 6 -3.9 1.957 2.461 7 -3.8 2.286 2.625 8 -3.7 2.550 3.765 9 -3.7 2.802 3.646 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\L_pos_Valine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2071911848 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.2 0.000 0.000 2 -4.1 2.504 3.257 3 -3.9 2.646 3.852 4 -3.7 2.435 3.603 5 -3.6 3.096 4.166 6 -3.6 1.957 2.356 7 -3.6 4.993 5.449 8 -3.6 1.791 2.435 9 -3.5 3.957 4.576 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\L_Proline_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 76410240 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.5 0.000 0.000 2 -4.0 2.466 3.161 3 -4.0 1.721 2.210 4 -3.9 2.860 3.584 5 -3.9 1.925 2.458 6 -3.7 14.958 15.956 7 -3.7 3.876 4.631 8 -3.6 13.055 13.307 9 -3.5 5.620 6.315 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Methoxy_methyl_tetrahydro_dibenzo_quinolin_ol_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1126105392 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 2 -6.5 1.932 2.943 3 -6.2 1.618 4.502 4 -6.2 2.430 4.469 5 -6.0 1.829 4.665 6 -5.8 2.286 4.554 7 -5.6 5.227 7.389 8 -5.6 3.897 5.793 9 -5.4 4.486 6.689 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Methylmalonic_acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1620668944 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.2 0.000 0.000 2 -4.2 1.442 3.129 3 -4.1 1.066 3.379 4 -4.0 1.712 2.356 5 -4.0 4.564 5.350 6 -3.9 1.977 2.684 7 -3.9 4.689 5.976 8 -3.9 1.506 2.759 9 -3.8 1.904 2.436 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
methyl_trihydroxy_hydroxymethyl_oxolanyl_methyl_amino_butanoic_acid_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1591105764 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 2 -5.4 1.314 1.422 3 -5.2 9.647 11.006 4 -5.1 2.153 6.000 5 -5.1 1.424 2.175 6 -4.9 1.877 2.970 7 -4.9 1.873 5.703 8 -4.8 1.936 6.132 9 -4.8 2.575 5.809 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Methyl_trihydroxy_hydroxymethyl_tetrahydro_furanylmethylaminobutanoic acid_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1333780324 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 2 -5.9 1.505 2.512 3 -5.4 1.486 2.137 4 -5.3 1.943 5.890 5 -5.1 1.490 2.298 6 -4.9 2.374 5.970 7 -4.7 2.517 6.596 8 -4.7 10.137 11.826 9 -4.7 7.819 10.531 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Methyl_trihydroxy_hydroxymethyl_tetrahydro_furanyl_methyl_amino_pentanoic_acid_out. pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -562748636 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 2 -5.5 2.272 6.082 3 -5.4 2.105 6.445 4 -5.1 1.731 2.528 5 -5.0 2.100 5.854 6 -5.0 1.860 3.510 7 -4.9 2.594 5.698 8 -4.9 2.037 3.656 9 -4.9 3.193 5.708 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Output will be D:\multiple_ligands_GAA3\\ligd\min_Andrographolide_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -886021668 Performing search ... 0% 10 20 30 40 50 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 2 -6.3 6.874 10.352 3 -6.1 2.848 4.619 4 -6.1 3.282 7.508 5 -6.0 1.238 2.103 6 -6.0 1.486 2.128 7 -5.6 2.804 4.491 8 -5.6 3.141 7.557 9 -5.4 3.407 7.559 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\neuraminic_acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 265316888 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 2 -5.6 1.428 2.334 3 -5.3 1.816 5.340 4 -5.2 2.160 5.515 5 -4.9 1.820 2.461 6 -4.9 2.088 4.095 7 -4.9 2.346 4.029 8 -4.7 2.188 3.014 9 -4.6 2.199 3.188 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Norethindrone_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -936849920 Performing search ... 0% 10 20 30 40 50 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 2 -6.7 4.189 6.221 3 -6.4 4.309 6.210 4 -6.3 3.132 6.546 5 -6.2 5.076 7.754 6 -6.2 7.128 10.077 7 -6.2 1.441 3.096 8 -6.1 1.757 3.480 9 -6.0 1.658 6.813 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
N_Butyl_ethoxyphenyl_sulfamoyl_oxo_dihydro_quinolinecarboxamide_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2069061620 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -7.0 2.909 4.972 3 -6.9 3.423 5.816 4 -6.9 1.778 2.496 5 -6.8 5.551 7.922 6 -6.8 2.188 8.157 7 -6.7 4.405 6.224 8 -6.7 3.763 6.736 9 -6.6 4.941 9.226 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\N_Glycosyl_L_asparagine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -394315512 Performing search ... 0% 10 20 30 40 50 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 2 -6.1 1.342 1.435 3 -5.9 1.700 1.936 4 -5.5 1.947 3.398 5 -5.4 2.041 3.080 6 -5.2 2.215 6.518 7 -4.7 3.130 5.019 8 -4.6 2.624 4.740 9 -4.6 7.409 8.350 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Oleoyl_lysophosphatidic_acid_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -484356288 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 2 -5.6 4.943 7.816 3 -5.6 2.133 3.751 4 -5.5 2.613 4.644 5 -5.4 1.217 2.094 6 -5.4 1.564 2.330 7 -5.3 1.765 3.801 8 -5.3 5.119 9.051 9 -5.3 2.317 5.060 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Oxaprozin_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -708782656 Performing search ... 0% 10 20 30 40 50 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 2 -6.7 2.237 3.106 3 -6.4 2.208 3.500 4 -6.4 1.744 2.092 5 -6.3 3.257 5.816 6 -6.3 3.843 6.924 7 -6.2 9.170 11.214 8 -6.1 5.196 7.279 9 -6.0 5.015 6.454 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Oxoprosta_tetraenoic_acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1896910592 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 2 -6.2 2.038 3.145 3 -5.9 2.259 3.704 4 -5.9 3.113 5.234 5 -5.9 2.514 6.647 6 -5.9 2.341 3.997 7 -5.9 2.156 3.881 8 -5.7 2.326 3.851 9 -5.7 2.754 5.148 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\o_Succinylbenzoate_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 622664752 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 2 -6.1 1.939 2.662 3 -6.1 2.079 5.554 4 -6.0 3.379 5.300 5 -5.9 2.593 3.936 6 -5.7 2.668 5.649 7 -5.5 3.970 6.713 8 -5.4 3.099 6.077 9 -5.3 4.095 5.462 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\O_ureido_D_serine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -406495172 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.2 0.000 0.000 2 -4.9 1.856 2.433 3 -4.8 2.613 5.247 4 -4.7 3.957 5.541 5 -4.6 3.728 4.758 6 -4.6 2.500 3.386 7 -4.5 12.047 13.067 8 -4.4 3.725 6.397 9 -4.4 5.065 6.575 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Palmitoyl_lysophosphatidic_acid_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 128451584 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 2 -4.8 3.400 6.571 3 -4.8 4.504 9.040 4 -4.7 8.459 10.758 5 -4.6 4.032 8.818 6 -4.6 7.465 10.241 7 -4.5 4.835 7.791 8 -4.5 3.363 6.026 9 -4.5 4.677 9.191 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Peniciside_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1501312816 Performing search ... 0% 10 20 30 40 50 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 2 -7.7 1.148 1.520 3 -7.2 8.264 11.399 4 -6.9 6.839 12.273 5 -6.8 11.847 16.685 6 -6.8 5.516 7.468 7 -6.4 6.143 9.443 8 -6.4 6.461 14.073 9 -6.4 4.804 11.367 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\phellopterin_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -80195200 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 2 -6.3 1.924 6.011 3 -6.2 2.497 5.438 4 -6.2 2.232 3.310 5 -6.1 2.275 3.950 6 -6.1 2.470 3.791 7 -6.0 1.855 5.491 8 -6.0 1.554 6.634 9 -5.9 2.209 3.630 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Pheophorbide_A_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -479800640 Performing search ... 0% 10 20 30 40 50 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 2 -7.4 4.158 9.127 3 -6.8 4.532 7.978 4 -6.7 2.283 6.508 5 -6.4 4.523 10.190 6 -6.4 5.476 10.204 7 -6.3 3.930 8.505 8 -6.2 2.729 4.108 9 -6.1 3.060 5.381 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Phytosphingosine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2082588980 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 2 -4.7 1.827 2.895 3 -4.5 1.505 2.342 4 -4.4 2.050 2.755 5 -4.4 1.741 2.202 6 -4.4 2.486 4.483 7 -4.4 6.009 9.322 8 -4.4 4.279 7.435 9 -4.3 2.063 3.126 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\phytyl_dihydroxynaphthalene_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2049311456 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 2 -6.0 4.950 8.865 3 -5.9 4.668 8.603 4 -5.9 2.381 5.990 5 -5.9 2.293 7.474 6 -5.8 3.100 6.892 7 -5.7 2.709 6.872 8 -5.7 2.473 7.612 9 -5.7 2.604 6.814 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\pos_castanospermine_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1876691648 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 2 -5.4 1.644 4.032 3 -5.2 0.945 3.774 4 -5.0 1.663 2.876 5 -4.8 1.852 4.124 6 -4.6 8.847 9.208 7 -4.5 2.004 4.825 8 -4.4 3.178 4.266 9 -4.4 3.144 4.555 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
pos_catechin_O_beta_D_xyloside_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1930954400 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -7.0 2.412 3.324 3 -6.9 3.555 8.652 4 -6.9 5.965 10.302 5 -6.9 1.798 4.488 6 -6.9 2.241 8.578 7 -6.6 6.413 10.314 8 -6.5 2.116 8.212 9 -6.4 2.703 8.239 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\pos_neg_Methoprene_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1056226304 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 2 -5.5 3.041 8.067 3 -5.3 2.762 9.318 4 -5.2 3.539 8.130 5 -5.2 2.029 9.086 6 -5.0 2.780 9.847 7 -4.9 2.131 3.914 8 -4.9 2.154 2.944 9 -4.9 6.325 9.446 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\pos_Nootkatone_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2090207168 Performing search ... 0% 10 20 30 40 50 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 2 -5.8 2.710 6.143 3 -5.8 1.939 3.230 4 -5.6 2.317 5.584 5 -5.5 3.034 5.956 6 -5.3 3.615 5.449 7 -5.2 1.982 3.642 8 -5.1 4.309 5.977 9 -4.9 9.326 10.602 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Salicylic_acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -81784224 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.3 0.000 0.000 2 -5.0 1.060 2.183 3 -4.9 1.824 2.318 4 -4.8 4.132 5.194 5 -4.8 1.676 3.369 6 -4.7 1.919 3.115 7 -4.7 2.443 3.422 8 -4.3 12.318 12.603 9 -4.3 3.917 5.234 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\scoparone_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -234424080 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 2 -5.3 1.016 2.701 3 -5.1 2.582 5.330 4 -5.1 1.668 4.807 5 -5.0 2.118 2.999 6 -4.8 3.537 4.486 7 -4.8 2.308 4.729 8 -4.6 3.684 5.189 9 -4.6 1.929 4.728 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\sinapinic_acid_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -440504772 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.2 0.000 0.000 2 -5.1 0.197 3.249 3 -4.7 1.939 3.756 4 -4.7 2.372 5.745 5 -4.7 3.326 5.663 6 -4.7 2.908 4.568 7 -4.7 2.054 6.237 8 -4.7 2.916 4.078 9 -4.6 2.445 5.535 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\steviol_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1568822972 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 2 -5.8 2.440 4.312 3 -5.7 2.052 6.012 4 -5.5 8.604 10.524 5 -5.3 9.555 11.290 6 -5.3 8.611 11.035 7 -5.3 7.696 10.205 8 -5.3 2.294 3.938 9 -5.3 11.194 13.335 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\Swertianolin_out.pdbqt
Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -175522644 Performing search ... 0% 10 20 30 40 50 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 2 -6.4 5.539 8.501 3 -6.4 2.454 4.507 4 -6.2 2.969 4.140 5 -6.2 4.474 8.470 6 -6.0 2.698 6.129 7 -6.0 3.955 6.886 8 -6.0 7.670 9.862 9 -5.9 4.353 8.093 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Output will be D:\multiple_ligands_GAA3\\ligd\S_min_tetrahydropalmatine_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 39759600 Performing search ... 0% 10 20 30 40 50 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 2 -6.2 1.637 3.393 3 -6.1 4.739 7.561 4 -5.9 5.829 9.063 5 -5.8 9.073 10.576 6 -5.7 4.947 6.801 7 -5.5 1.772 3.670 8 -5.5 8.689 12.285 9 -5.2 2.968 5.379 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
Trihydroxy_dioxo_epoxypicras_enyl_acetoxy_methylbutanoate_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1752886016 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.3 6.197 9.984 3 -6.0 3.391 5.567 4 -5.8 7.783 11.305 5 -5.7 2.435 5.819 6 -5.7 5.190 7.786 7 -5.6 9.773 13.554 8 -5.6 6.494 10.418 9 -5.5 10.471 15.300 Writing output ... done. ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # #################################################################
Output will be D:\multiple_ligands_GAA3\\ligd\
trisacetyloxy_hydroxy_pentamethyl_out.pdbqt Detected 8 CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -587255004 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done.