################################################################### # 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: -1547858954 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 2 -5.7 6.845 16.009 3 -5.6 18.429 22.410 4 -5.5 4.686 12.777 5 -5.5 4.160 9.608 6 -5.4 18.655 23.197 7 -5.4 3.641 7.441 8 -5.4 2.956 12.026 9 -5.3 7.931 13.565 10 -5.3 3.055 6.746 11 -5.3 20.229 25.096 12 -5.3 3.554 7.567 13 -5.2 8.057 15.933 14 -5.2 18.994 23.456 15 -5.2 7.772 13.841 16 -5.1 20.901 26.283 17 -5.1 6.487 15.933 18 -5.1 18.323 23.835 19 -5.0 19.125 23.093 20 -5.0 14.705 21.896 Writing output ... done.