################################################################### # 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: 41341730 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 3.693 14.599 3 -6.5 2.780 14.255 4 -6.5 4.097 10.319 5 -6.4 5.104 11.051 6 -6.4 5.993 13.635 7 -6.4 2.704 13.866 8 -6.3 2.841 6.012 9 -6.3 3.007 4.884 10 -6.3 3.005 6.629 11 -6.3 19.882 24.131 12 -6.3 3.501 13.503 13 -6.2 2.560 14.969 14 -6.2 5.228 9.995 15 -6.2 4.500 14.257 16 -6.1 6.509 13.911 17 -6.1 2.495 5.344 18 -6.0 7.303 13.319 19 -5.9 29.575 33.730 20 -5.9 2.850 5.024 Writing output ... done.