################################################################### # 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: 857240280 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 -8.4 3.118 14.144 3 -8.3 3.122 15.001 4 -8.2 3.007 4.245 5 -8.1 3.192 14.705 6 -8.0 2.825 7.202 7 -7.8 19.769 24.597 8 -7.8 1.649 2.185 9 -7.7 21.710 28.512 10 -7.7 4.522 14.159 11 -7.7 18.125 23.662 12 -7.7 4.521 12.264 13 -7.6 4.445 14.476 14 -7.6 3.667 5.659 15 -7.6 3.497 14.766 16 -7.5 4.094 13.556 17 -7.5 20.318 26.658 18 -7.5 3.992 8.513 19 -7.4 4.008 14.336 20 -7.4 19.232 24.469 Writing output ... done.