################################################################### # 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: -1530079008 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 -6.9 6.914 14.804 3 -6.9 4.500 12.047 4 -6.6 8.437 13.741 5 -6.6 5.925 10.796 6 -6.6 25.515 33.709 7 -6.6 21.897 27.849 8 -6.5 19.024 26.805 9 -6.5 22.994 30.279 10 -6.5 2.749 11.438 11 -6.4 20.920 24.835 12 -6.4 21.139 27.029 13 -6.3 29.940 37.821 14 -6.3 6.841 13.966 15 -6.3 19.336 27.263 16 -6.3 18.915 23.406 17 -6.3 20.746 28.903 18 -6.3 20.474 28.487 19 -6.2 7.117 13.222 20 -6.1 16.604 21.456 Writing output ... done.