################################################################### # 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: -560287807 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 2 -6.2 5.376 11.850 3 -6.2 7.030 12.475 4 -6.2 3.661 7.815 5 -6.2 22.899 29.588 6 -6.2 28.434 33.226 7 -6.2 23.902 28.796 8 -6.1 22.733 27.718 9 -6.0 25.060 29.799 10 -5.9 6.785 12.371 11 -5.9 25.880 30.790 12 -5.9 3.483 10.667 13 -5.9 2.923 5.915 14 -5.8 2.455 5.490 15 -5.8 4.670 10.637 16 -5.8 7.274 12.013 17 -5.7 20.079 26.156 18 -5.6 6.103 11.438 19 -5.6 3.863 9.886 20 -5.6 6.868 11.763 Writing output ... done.