################################################################### # 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: -268428374 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 2 -8.1 3.589 12.779 3 -8.0 3.682 13.392 4 -7.9 2.870 13.277 5 -7.8 2.262 12.418 6 -7.8 3.667 8.986 7 -7.7 2.740 13.458 8 -7.7 2.757 6.908 9 -7.6 2.977 13.957 10 -7.6 2.459 13.176 11 -7.6 3.168 12.665 12 -7.5 3.279 13.055 13 -7.5 3.372 7.787 14 -7.4 3.755 13.076 15 -7.4 3.153 8.543 16 -7.4 4.197 13.963 17 -7.4 2.466 13.812 18 -7.3 2.889 6.565 19 -7.1 1.855 3.083 20 -7.1 2.784 6.076 Writing output ... done.