################################################################### # 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: -1951777495 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 2 -6.6 5.331 13.498 3 -6.5 6.628 13.016 4 -6.5 7.923 14.333 5 -6.4 6.878 14.422 6 -6.4 6.459 13.120 7 -6.3 5.841 11.808 8 -6.3 5.714 12.991 9 -6.3 5.924 11.887 10 -6.2 29.022 37.568 11 -6.2 7.667 14.106 12 -6.2 29.886 34.896 13 -6.1 6.182 13.832 14 -6.0 5.566 13.443 15 -6.0 6.041 11.771 16 -6.0 6.816 13.015 17 -6.0 7.796 14.830 18 -5.9 4.993 12.079 19 -5.8 7.157 13.358 20 -5.7 23.039 26.707 Writing output ... done.