################################################################### # 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: -1390993318 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 2 -8.1 2.716 12.691 3 -8.0 2.986 6.935 4 -7.9 2.627 10.678 5 -7.6 2.828 11.662 6 -7.6 19.068 24.607 7 -7.6 2.852 10.718 8 -7.6 3.329 11.499 9 -7.5 18.230 23.911 10 -7.5 5.588 16.189 11 -7.5 4.165 14.000 12 -7.4 3.225 8.986 13 -7.4 22.550 26.933 14 -7.4 19.626 25.091 15 -7.4 23.145 27.451 16 -7.4 3.293 13.710 17 -7.4 3.039 7.692 18 -7.3 5.664 11.218 19 -7.3 3.929 14.467 20 -7.2 6.922 12.602 Writing output ... done.