################################################################### # 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: 689842863 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 -6.8 3.415 11.807 3 -6.8 4.073 9.098 4 -6.7 5.297 10.441 5 -6.7 2.540 11.091 6 -6.5 4.234 12.298 7 -6.5 4.456 13.232 8 -6.5 3.521 12.079 9 -6.5 4.601 9.884 10 -6.5 17.278 21.931 11 -6.5 6.117 11.066 12 -6.5 2.904 10.247 13 -6.4 5.598 10.670 14 -6.4 23.982 31.706 15 -6.4 1.922 2.935 16 -6.4 4.140 8.961 17 -6.4 3.929 12.883 18 -6.4 3.525 12.113 19 -6.3 4.743 9.513 20 -6.3 2.866 11.625 Writing output ... done.