################################################################### # 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: -117268304 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 -7.2 18.381 24.022 3 -7.2 9.834 14.457 4 -6.9 15.118 21.352 5 -6.8 11.466 19.574 6 -6.8 7.104 16.617 7 -6.8 12.022 22.649 8 -6.8 14.095 20.711 9 -6.7 9.996 15.048 10 -6.7 14.780 22.755 11 -6.7 5.678 14.264 12 -6.7 7.550 13.496 13 -6.6 11.521 18.333 14 -6.5 8.108 15.022 15 -6.5 9.305 14.007 16 -6.5 5.570 10.403 17 -6.5 3.052 15.604 18 -6.4 15.055 19.699 19 -6.4 18.400 25.114 20 -6.3 3.084 4.844 Writing output ... done.