################################################################### # 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: -1770904697 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 -6.3 3.300 12.784 3 -6.2 3.086 12.743 4 -6.1 5.418 9.992 5 -6.1 3.100 13.966 6 -6.1 7.363 11.830 7 -6.0 6.369 11.357 8 -6.0 6.847 12.558 9 -6.0 6.771 13.941 10 -6.0 16.767 21.597 11 -6.0 5.066 14.204 12 -5.9 9.686 18.727 13 -5.9 3.317 13.791 14 -5.8 8.296 13.028 15 -5.8 2.803 13.674 16 -5.8 20.906 25.997 17 -5.8 4.149 9.056 18 -5.7 7.252 11.585 19 -5.6 10.290 17.833 20 -5.5 11.972 16.880 Writing output ... done.