################################################################### # 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: -1899283012 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.4 0.000 0.000 2 -6.4 27.056 31.878 3 -6.3 3.731 6.851 4 -6.2 3.758 7.298 5 -6.1 23.134 27.163 6 -6.0 3.609 11.134 7 -5.9 21.826 26.970 8 -5.9 2.214 6.783 9 -5.9 3.601 6.874 10 -5.8 3.576 7.067 11 -5.8 20.840 27.388 12 -5.8 3.957 9.170 13 -5.7 5.664 11.442 14 -5.7 4.692 11.058 15 -5.7 4.127 7.700 16 -5.7 30.450 33.989 17 -5.7 20.072 26.645 18 -5.7 3.855 10.990 19 -5.7 18.483 25.240 20 -5.5 27.961 32.964 Writing output ... done.