################################################################### # 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: -1698505688 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.5 3.499 12.300 3 -6.3 2.766 4.730 4 -6.2 4.377 12.165 5 -6.1 19.236 23.930 6 -6.1 3.462 7.315 7 -6.0 21.345 27.304 8 -6.0 21.665 28.548 9 -5.9 4.576 11.738 10 -5.9 4.504 9.759 11 -5.8 19.158 24.650 12 -5.8 20.848 28.187 13 -5.7 16.966 22.728 14 -5.7 16.210 23.629 15 -5.7 27.064 33.839 16 -5.6 19.062 23.372 17 -5.6 4.119 8.947 18 -5.6 18.004 25.397 19 -5.5 19.636 23.066 20 -5.5 15.892 21.519 Writing output ... done.