################################################################### # 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: -1302722068 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 2 -8.0 6.038 13.751 3 -7.9 2.547 14.525 4 -7.7 5.297 15.607 5 -7.6 3.702 8.936 6 -7.6 12.945 23.561 7 -7.5 13.719 20.375 8 -7.4 7.169 12.927 9 -7.4 15.819 23.609 10 -7.3 10.402 16.475 11 -7.2 4.537 7.877 12 -7.2 6.950 15.961 13 -7.2 18.862 24.474 14 -7.2 19.686 27.046 15 -7.1 24.906 29.504 16 -7.1 9.418 15.493 17 -7.1 5.084 10.083 18 -7.0 15.949 22.059 19 -7.0 12.304 23.692 20 -7.0 16.900 21.623 Writing output ... done.