################################################################### # 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: -265898793 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 2 -8.3 2.774 7.749 3 -8.2 2.964 7.351 4 -8.0 4.256 8.601 5 -8.0 3.714 7.517 6 -7.9 2.317 15.506 7 -7.8 2.756 5.820 8 -7.7 4.618 9.114 9 -7.7 5.089 9.766 10 -7.7 4.572 8.747 11 -7.6 2.148 15.931 12 -7.6 4.848 15.841 13 -7.6 5.117 11.917 14 -7.5 7.401 19.115 15 -7.4 4.882 10.912 16 -7.4 5.509 11.874 17 -7.3 9.279 15.956 18 -7.3 4.018 16.165 19 -7.1 8.337 16.012 20 -7.1 6.990 12.654 Writing output ... done.