################################################################### # 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: 2052269890 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 2 -5.9 21.714 28.393 3 -5.8 14.626 21.342 4 -5.8 3.595 11.575 5 -5.8 7.225 12.366 6 -5.7 14.892 21.243 7 -5.7 2.486 5.028 8 -5.7 3.909 8.258 9 -5.6 17.778 23.204 10 -5.6 4.171 7.504 11 -5.6 2.589 4.238 12 -5.6 3.351 7.674 13 -5.5 20.184 23.643 14 -5.5 15.088 22.286 15 -5.5 21.403 25.102 16 -5.5 22.097 28.726 17 -5.4 2.796 11.282 18 -5.4 12.668 19.572 19 -5.4 22.897 29.415 20 -5.3 2.867 11.584 Writing output ... done.