################################################################### # 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: 1348868400 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.5 20.021 24.668 3 -6.3 22.721 26.883 4 -6.2 5.931 10.632 5 -6.2 24.050 27.426 6 -6.1 22.634 26.203 7 -6.1 5.226 12.862 8 -6.1 4.352 10.256 9 -6.0 2.616 7.349 10 -6.0 3.014 7.473 11 -6.0 3.248 10.965 12 -6.0 3.558 6.749 13 -6.0 3.881 7.208 14 -5.9 3.584 10.601 15 -5.9 21.110 24.826 16 -5.9 3.571 11.506 17 -5.9 24.420 29.107 18 -5.8 4.295 11.419 19 -5.8 5.967 9.512 20 -5.8 3.116 5.924 Writing output ... done.