################################################################### # 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: 1590017727 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 2 -6.2 3.700 13.558 3 -6.2 23.644 29.739 4 -6.0 2.723 11.473 5 -5.9 28.479 32.750 6 -5.9 25.001 28.203 7 -5.9 22.515 28.868 8 -5.9 4.204 11.794 9 -5.8 25.968 30.001 10 -5.8 25.971 29.786 11 -5.8 3.794 10.904 12 -5.7 2.670 12.285 13 -5.7 3.064 5.621 14 -5.7 4.887 9.738 15 -5.7 26.505 30.895 16 -5.7 24.421 28.758 17 -5.6 2.749 11.129 18 -5.5 2.799 10.054 19 -5.4 5.322 11.851 20 -5.4 23.311 28.692 Writing output ... done.