################################################################### # 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: 406013249 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.2 0.000 0.000 2 -6.1 5.679 8.996 3 -6.0 22.168 26.808 4 -5.9 4.913 9.608 5 -5.9 7.094 11.641 6 -5.9 3.265 8.930 7 -5.8 22.112 26.025 8 -5.8 3.034 6.273 9 -5.8 19.451 23.833 10 -5.7 21.167 25.725 11 -5.6 20.450 24.622 12 -5.6 17.538 22.031 13 -5.6 21.774 25.721 14 -5.6 18.945 22.938 15 -5.5 3.873 8.225 16 -5.5 6.060 9.400 17 -5.5 20.878 24.775 18 -5.4 23.883 29.480 19 -5.4 2.824 9.485 20 -5.3 22.964 26.855 Writing output ... done.