################################################################### # 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: 247620495 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -7.0 2.788 8.308 3 -7.0 2.520 7.366 4 -6.9 2.749 8.163 5 -6.9 3.022 8.178 6 -6.9 2.980 5.680 7 -6.9 3.146 8.383 8 -6.9 3.319 7.834 9 -6.8 2.900 8.625 10 -6.8 3.704 10.050 11 -6.7 3.112 7.000 12 -6.6 3.382 8.707 13 -6.6 3.846 9.362 14 -6.6 3.506 7.261 15 -6.6 4.983 10.210 16 -6.6 2.795 8.519 17 -6.5 3.556 8.444 18 -6.4 3.502 7.672 19 -6.4 5.371 13.358 20 -6.4 3.073 7.763 Writing output ... done.