################################################################### # 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: -884772864 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -6.6 2.295 6.422 3 -6.6 4.858 7.685 4 -6.6 3.487 6.807 5 -6.5 2.961 8.265 6 -6.4 5.448 8.845 7 -6.3 2.780 7.479 8 -6.3 2.852 8.268 9 -6.2 2.722 5.685 10 -6.2 3.028 6.940 11 -6.1 2.433 5.401 12 -6.1 3.288 7.244 13 -6.1 2.493 5.665 14 -6.1 3.164 7.461 15 -6.1 2.973 7.662 16 -6.0 2.860 9.865 17 -6.0 2.585 6.919 18 -6.0 2.938 5.885 19 -5.9 5.170 9.175 20 -5.8 4.715 8.890 Writing output ... done.