################################################################### # 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: -697279810 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 2 -7.3 5.844 11.818 3 -7.2 7.082 13.414 4 -7.2 30.703 37.001 5 -7.1 18.120 22.902 6 -7.1 30.972 34.965 7 -7.1 21.427 29.282 8 -7.1 23.674 27.890 9 -7.0 28.389 35.224 10 -6.9 4.719 11.919 11 -6.9 24.131 28.699 12 -6.9 7.868 14.320 13 -6.9 31.508 35.839 14 -6.9 30.783 36.489 15 -6.8 4.371 12.885 16 -6.8 4.249 13.033 17 -6.7 23.690 30.007 18 -6.7 27.379 34.852 19 -6.7 20.554 25.432 20 -6.6 22.126 30.096 Writing output ... done.