################################################################### # 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: 1177418904 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 2 -7.3 3.886 8.107 3 -7.2 3.422 14.610 4 -7.1 3.089 14.757 5 -7.1 2.284 15.274 6 -7.1 17.700 21.857 7 -7.1 4.547 12.050 8 -7.0 2.367 15.387 9 -7.0 3.241 7.374 10 -7.0 2.538 4.351 11 -6.9 17.804 22.933 12 -6.8 17.312 22.476 13 -6.8 17.451 23.959 14 -6.8 5.094 13.700 15 -6.8 2.922 15.388 16 -6.8 5.360 14.523 17 -6.8 4.453 8.927 18 -6.7 2.485 3.539 19 -6.7 15.645 20.683 20 -6.7 18.258 26.129 Writing output ... done.