################################################################### # 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: 1053229070 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 -6.9 2.474 8.876 3 -6.8 6.550 12.138 4 -6.4 7.240 15.125 5 -6.4 5.717 13.563 6 -6.2 2.782 6.207 7 -6.1 2.480 7.121 8 -6.1 2.469 8.540 9 -6.1 2.597 7.222 10 -6.0 2.920 10.568 11 -6.0 2.664 4.934 12 -6.0 10.089 16.156 13 -6.0 6.794 14.094 14 -6.0 4.344 11.675 15 -5.9 3.070 8.999 16 -5.9 2.801 9.031 17 -5.9 3.364 11.114 18 -5.8 2.605 10.368 19 -5.8 2.323 7.893 20 -5.8 3.298 9.420 Writing output ... done.