################################################################### # 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: -385189540 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 2 -6.8 2.396 8.489 3 -6.7 2.642 7.272 4 -6.6 2.561 9.547 5 -6.6 2.375 8.071 6 -6.4 2.658 8.684 7 -6.4 2.724 8.279 8 -6.4 2.606 7.651 9 -6.4 3.459 9.627 10 -6.4 2.783 7.008 11 -6.4 3.659 9.732 12 -6.3 2.657 8.775 13 -6.3 3.024 9.273 14 -6.3 2.441 5.683 15 -6.3 2.691 5.867 16 -6.3 2.913 10.299 17 -6.3 4.912 10.701 18 -6.2 2.495 6.168 19 -6.1 2.742 6.448 20 -6.1 2.582 10.421 Writing output ... done.