################################################################### # 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: 1821245220 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 2 -8.3 2.090 3.203 3 -8.1 6.062 10.176 4 -8.0 7.504 17.640 5 -7.9 3.953 8.624 6 -7.9 9.116 19.727 7 -7.8 4.888 8.666 8 -7.8 2.958 6.138 9 -7.8 7.339 13.649 10 -7.7 6.547 13.771 11 -7.7 6.900 11.730 12 -7.7 2.938 5.797 13 -7.7 2.888 5.026 14 -7.7 8.229 14.755 15 -7.7 6.025 11.297 16 -7.7 6.774 14.473 17 -7.6 3.707 13.143 18 -7.6 10.621 21.356 19 -7.5 4.521 11.803 20 -7.5 4.100 12.087 Writing output ... done.