################################################################### # 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: -535269717 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 -7.2 3.849 11.979 3 -7.0 2.781 13.330 4 -6.9 2.864 12.475 5 -6.9 3.649 6.179 6 -6.9 3.358 10.972 7 -6.9 3.047 7.572 8 -6.7 4.218 8.031 9 -6.7 3.861 14.253 10 -6.6 2.820 13.220 11 -6.5 3.612 14.868 12 -6.5 2.548 12.621 13 -6.5 4.282 12.585 14 -6.5 2.495 13.704 15 -6.5 4.874 10.715 16 -6.4 17.951 25.980 17 -6.3 2.699 13.511 18 -6.3 4.593 14.277 19 -6.3 2.866 14.128 20 -6.2 3.307 6.566 Writing output ... done.