################################################################### # 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: -1710661261 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.4 0.000 0.000 2 -6.1 3.052 12.204 3 -6.1 4.723 12.300 4 -6.1 18.154 22.203 5 -6.0 16.251 22.902 6 -6.0 3.505 13.310 7 -5.9 17.922 21.382 8 -5.9 18.748 26.516 9 -5.8 27.727 34.627 10 -5.8 3.502 6.348 11 -5.8 22.878 27.993 12 -5.8 22.804 28.204 13 -5.8 3.561 6.611 14 -5.8 6.433 10.784 15 -5.8 6.046 10.123 16 -5.7 2.978 6.481 17 -5.7 9.112 14.673 18 -5.7 24.392 29.344 19 -5.5 17.751 21.409 20 -5.5 17.140 22.656 Writing output ... done.