################################################################### # 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: -2133722868 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -7.0 3.250 6.075 3 -6.9 21.976 29.134 4 -6.9 24.657 28.619 5 -6.9 25.050 30.330 6 -6.9 23.631 27.947 7 -6.8 25.607 32.423 8 -6.8 24.627 28.621 9 -6.8 24.820 29.815 10 -6.7 24.876 31.792 11 -6.7 22.200 29.391 12 -6.7 24.702 29.335 13 -6.7 24.754 29.271 14 -6.7 22.792 29.806 15 -6.6 27.112 32.632 16 -6.6 23.572 27.717 17 -6.6 24.793 31.800 18 -6.6 26.711 31.115 19 -6.6 25.002 29.581 20 -6.4 26.649 30.392 Writing output ... done.