################################################################### # 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: -276004249 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 4.719 8.585 3 -5.9 20.455 25.209 4 -5.9 4.559 10.153 5 -5.8 3.521 6.711 6 -5.8 22.315 27.471 7 -5.8 3.635 10.504 8 -5.7 3.703 8.908 9 -5.7 3.500 6.775 10 -5.7 5.727 10.816 11 -5.7 22.064 27.405 12 -5.6 20.952 25.670 13 -5.6 2.740 5.208 14 -5.6 5.164 14.980 15 -5.6 22.613 28.046 16 -5.5 9.658 16.104 17 -5.5 3.508 12.487 18 -5.5 4.609 12.037 19 -5.5 4.137 7.553 20 -5.4 23.296 28.908 Writing output ... done.