################################################################### # 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: 1857273282 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 2 -7.6 5.683 15.937 3 -7.5 5.082 16.980 4 -7.5 13.895 20.740 5 -7.4 14.511 23.933 6 -7.4 14.631 20.286 7 -7.3 2.938 7.050 8 -7.2 13.996 19.724 9 -7.2 4.309 16.108 10 -7.1 3.977 7.469 11 -7.1 4.176 15.925 12 -7.1 6.914 15.490 13 -7.0 14.240 20.250 14 -7.0 6.801 13.800 15 -7.0 14.145 22.173 16 -6.9 3.279 8.268 17 -6.9 3.287 13.179 18 -6.9 3.380 6.033 19 -6.9 16.360 19.979 20 -6.8 3.917 7.733 Writing output ... done.