################################################################### # 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: 1484195500 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 2 -6.6 3.162 13.452 3 -6.6 8.329 16.473 4 -6.6 4.856 14.224 5 -6.6 25.477 30.276 6 -6.6 24.067 28.994 7 -6.6 13.898 22.098 8 -6.6 25.944 30.299 9 -6.5 23.062 25.990 10 -6.5 24.749 28.860 11 -6.5 14.577 22.053 12 -6.5 5.164 9.563 13 -6.4 9.675 19.269 14 -6.4 26.855 31.208 15 -6.4 28.598 34.072 16 -6.3 21.844 29.471 17 -6.3 23.418 30.193 18 -6.3 10.443 18.724 19 -6.2 3.219 6.447 20 -6.1 5.481 15.461 Writing output ... done.