################################################################### # 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: -1284023066 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 2 -9.2 2.826 6.915 3 -8.9 2.954 6.804 4 -8.8 2.660 6.922 5 -8.6 2.774 4.793 6 -8.6 2.228 4.342 7 -8.5 3.793 6.463 8 -8.4 2.560 5.309 9 -8.3 3.191 6.500 10 -8.3 3.267 6.989 11 -8.2 2.618 6.555 12 -8.2 2.550 6.490 13 -8.0 20.700 25.796 14 -8.0 2.755 11.665 15 -7.9 3.870 13.711 16 -7.9 20.795 25.586 17 -7.8 2.814 13.494 18 -7.8 3.707 6.753 19 -7.8 3.322 12.831 20 -7.7 3.246 12.155 Writing output ... done.