################################################################### # 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: 2106472564 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 2 -7.6 2.490 10.502 3 -7.6 17.747 21.872 4 -7.5 2.727 10.455 5 -7.5 2.589 11.453 6 -7.3 4.587 9.828 7 -7.2 4.575 12.012 8 -7.1 2.571 10.401 9 -7.1 18.987 23.025 10 -7.1 5.216 13.092 11 -7.0 19.392 24.074 12 -7.0 3.820 12.615 13 -7.0 27.875 33.310 14 -7.0 3.338 11.834 15 -7.0 3.739 9.726 16 -6.9 5.752 13.163 17 -6.9 18.755 22.574 18 -6.9 3.602 12.360 19 -6.8 19.672 24.859 20 -6.8 3.635 10.049 Writing output ... done.