################################################################### # 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: 618576471 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 2 -7.4 4.117 12.913 3 -7.2 14.925 20.204 4 -7.2 5.304 14.139 5 -7.2 5.381 13.371 6 -7.0 4.852 13.716 7 -6.9 4.939 14.188 8 -6.9 4.913 11.187 9 -6.9 6.657 12.816 10 -6.7 9.003 14.210 11 -6.5 20.023 25.163 12 -6.5 6.934 13.511 13 -6.5 7.118 11.313 14 -6.4 6.469 12.863 15 -6.4 3.793 12.955 16 -6.3 7.699 17.073 17 -6.2 9.411 14.920 18 -6.1 5.618 12.887 19 -6.1 5.253 9.240 20 -6.1 16.832 22.541 Writing output ... done.