################################################################### # 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: 392770984 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.2 0.000 0.000 2 -6.1 2.773 5.095 3 -6.0 4.851 14.464 4 -6.0 29.383 35.564 5 -6.0 4.388 12.385 6 -6.0 25.945 32.974 7 -5.9 4.642 10.279 8 -5.9 4.156 7.341 9 -5.9 3.442 12.470 10 -5.9 26.178 33.166 11 -5.8 5.199 15.069 12 -5.8 26.298 32.937 13 -5.8 24.890 31.647 14 -5.7 23.724 31.668 15 -5.6 27.090 33.358 16 -5.5 5.334 15.586 17 -5.4 28.289 36.031 18 -5.4 27.766 33.550 Writing output ... done.