################################################################### # 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: 918517598 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 2 -6.6 3.055 10.626 3 -6.6 21.264 29.544 4 -6.6 19.661 24.691 5 -6.5 2.707 4.822 6 -6.5 3.226 14.494 7 -6.4 3.210 13.986 8 -6.4 24.217 31.297 9 -6.4 24.955 32.566 10 -6.4 23.875 29.895 11 -6.4 20.361 27.356 12 -6.3 26.635 33.615 13 -6.3 3.049 5.010 14 -6.2 2.909 6.684 15 -6.1 23.686 33.561 16 -6.1 21.590 28.738 17 -6.1 23.667 33.609 18 -6.0 4.920 8.499 19 -6.0 19.083 22.350 20 -5.9 3.067 10.622 Writing output ... done.