################################################################### # 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: -835380623 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 -8.0 2.612 5.618 3 -7.5 3.494 9.290 4 -7.5 3.054 5.962 5 -7.5 4.694 8.218 6 -7.5 2.635 6.256 7 -7.4 2.836 12.612 8 -7.3 2.282 5.010 9 -7.3 3.166 5.462 10 -7.3 3.582 11.661 11 -7.2 3.486 7.718 12 -7.2 5.441 11.592 13 -7.2 3.945 12.595 14 -7.1 3.013 12.074 15 -7.1 3.129 11.690 16 -7.0 3.139 9.126 17 -6.9 2.845 6.110 18 -6.9 3.442 7.048 19 -6.9 2.507 12.083 20 -6.6 3.882 7.420 Writing output ... done.