################################################################### # 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: -1966715420 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 2 -7.7 2.924 13.306 3 -7.6 2.261 5.885 4 -7.6 4.045 15.868 5 -7.5 3.105 13.090 6 -7.5 5.007 13.685 7 -7.5 2.272 3.721 8 -7.4 5.596 14.289 9 -7.4 4.024 15.831 10 -7.4 3.272 13.091 11 -7.4 6.245 14.177 12 -7.4 4.932 13.970 13 -7.4 6.378 17.460 14 -7.4 3.357 13.646 15 -7.4 2.973 6.963 16 -7.3 3.450 8.942 17 -7.2 4.230 9.110 18 -7.2 3.388 14.258 19 -7.1 2.534 5.682 20 -7.1 3.627 13.318 Writing output ... done.