################################################################### # 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: -1264082718 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 2 -6.6 5.570 10.270 3 -6.6 2.880 5.986 4 -6.6 3.113 7.022 5 -6.5 2.867 14.961 6 -6.4 2.444 12.937 7 -6.4 22.463 31.293 8 -6.4 5.196 11.404 9 -6.4 18.741 24.867 10 -6.4 18.662 23.992 11 -6.2 2.713 14.078 12 -6.2 18.641 22.884 13 -6.2 3.620 14.904 14 -6.2 18.982 24.719 15 -6.1 3.935 13.459 16 -6.1 19.291 23.570 17 -6.0 19.573 25.008 18 -6.0 5.366 11.502 19 -6.0 18.334 21.549 20 -5.9 3.465 6.756 Writing output ... done.