################################################################### # 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: -1462414267 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 2 -6.8 19.396 24.549 3 -6.8 19.094 25.186 4 -6.7 19.780 23.610 5 -6.6 19.146 23.748 6 -6.6 19.871 24.463 7 -6.6 19.994 24.448 8 -6.6 3.120 5.624 9 -6.6 20.788 23.923 10 -6.6 19.790 25.128 11 -6.5 20.599 24.975 12 -6.5 21.252 24.994 13 -6.5 20.326 25.526 14 -6.4 2.893 12.684 15 -6.4 19.774 25.241 16 -6.4 19.306 23.824 17 -6.4 3.947 11.070 18 -6.4 20.172 24.038 19 -6.4 20.213 26.055 20 -6.3 20.314 25.658 Writing output ... done.