################################################################### # 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: 1088782745 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.5 16.956 20.982 3 -6.4 19.130 26.308 4 -6.4 2.927 13.529 5 -6.3 3.158 7.015 6 -6.3 3.181 6.455 7 -6.2 5.234 9.902 8 -6.1 9.448 16.769 9 -6.1 27.924 31.583 10 -6.0 19.379 24.653 11 -6.0 8.732 16.286 12 -6.0 18.008 22.225 13 -6.0 16.238 20.967 14 -6.0 16.983 21.680 15 -6.0 18.264 24.948 16 -5.9 3.389 11.833 17 -5.9 18.645 24.219 18 -5.9 17.387 21.376 19 -5.8 19.062 24.649 20 -5.7 16.609 20.304 Writing output ... done.