################################################################### # 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: -1083307327 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 2 -9.1 3.822 13.629 3 -8.8 14.438 22.673 4 -8.7 21.699 30.390 5 -8.7 17.956 24.671 6 -8.6 16.514 31.004 7 -8.5 11.945 19.835 8 -8.3 24.275 30.798 9 -8.3 17.969 22.423 10 -8.3 13.332 22.874 11 -8.2 12.735 21.848 12 -8.2 7.415 20.244 13 -8.2 3.401 15.645 14 -8.2 19.220 24.233 15 -8.2 6.549 13.583 16 -8.2 7.908 21.818 17 -8.1 8.436 14.159 18 -8.1 10.624 18.742 19 -8.1 18.870 24.318 20 -8.1 22.202 28.244 Writing output ... done.