################################################################### # If you used Vina-GPU in your work, please cite: # # # # Tang, S.; Chen, R.; Lin, M.; Lin, Q.; Zhu, Y.; Ding, J.; Hu, H.;# # Ling, M.; Wu, J. Accelerating AutoDock Vina with GPUs. # # Molecules 2022, 27, 3041. # # https://doi.org/10.3390/molecules27093041 # # # # And also the origin AutoDock Vina paper: # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # ################################################################### WARNING: The search space volume > 27000 Angstrom^3 (See FAQ) Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 894147024 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 -6.2 12.033 18.800 3 -6.1 12.692 18.624 4 -5.8 21.910 27.107 5 -5.7 8.766 16.391 6 -5.7 17.454 25.646 7 -5.7 21.294 26.487 8 -5.7 20.201 25.831 9 -5.6 14.726 22.146 10 -5.6 10.426 17.802 11 -5.6 19.814 27.855 12 -5.6 13.061 19.862 13 -5.5 4.875 9.774 14 -5.5 15.702 22.297 15 -5.5 20.816 27.798 16 -5.4 5.975 11.591 17 -5.4 4.121 11.762 18 -5.3 15.173 22.255 19 -5.3 9.723 14.717 20 -5.2 20.920 28.286 Writing output ... done.