################################################################### # 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: 633623158 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 2 -7.4 22.248 26.315 3 -7.3 4.297 9.982 4 -7.3 2.998 5.691 5 -7.2 2.749 9.247 6 -7.2 3.474 7.091 7 -7.2 3.698 11.766 8 -7.1 18.470 23.644 9 -7.0 2.984 6.546 10 -7.0 22.373 26.435 11 -6.9 21.711 26.552 12 -6.9 3.217 12.105 13 -6.8 10.273 18.040 14 -6.8 8.381 16.341 15 -6.7 4.170 14.026 16 -6.7 2.959 10.422 17 -6.6 3.796 8.527 18 -6.6 14.754 18.344 19 -6.5 3.860 9.265 20 -6.5 7.574 14.285 Writing output ... done.