################################################################### # 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: 1453799306 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 2 -6.9 4.306 7.561 3 -6.9 4.684 6.826 4 -6.8 3.246 11.605 5 -6.8 4.490 11.670 6 -6.5 5.025 8.895 7 -6.5 22.247 27.823 8 -6.5 3.444 12.492 9 -6.5 3.527 12.462 10 -6.5 3.283 11.862 11 -6.5 2.900 11.302 12 -6.5 29.535 33.364 13 -6.4 15.092 18.987 14 -6.4 19.140 22.064 15 -6.4 15.212 20.400 16 -6.4 18.908 22.607 17 -6.4 22.838 27.802 18 -6.3 4.297 9.814 19 -6.2 24.309 27.365 20 -6.2 6.042 12.651 Writing output ... done.