################################################################### # 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: -504231200 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -7.1 5.039 10.275 3 -7.1 7.721 11.663 4 -7.1 7.671 14.652 5 -7.0 15.733 20.517 6 -7.0 31.871 35.845 7 -7.0 29.260 34.776 8 -6.9 23.981 31.167 9 -6.9 29.912 35.299 10 -6.9 28.281 32.280 11 -6.9 11.509 17.257 12 -6.9 32.257 35.750 13 -6.8 32.294 35.512 14 -6.8 14.047 19.607 15 -6.8 30.031 35.682 16 -6.7 7.897 11.745 17 -6.6 12.824 16.977 18 -6.6 8.939 17.126 19 -6.5 17.898 23.424 20 -6.5 29.882 34.443 Writing output ... done.