################################################################### # 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: 1010904322 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 2 -8.2 3.598 6.290 3 -8.2 21.433 26.720 4 -8.2 20.299 25.254 5 -8.1 4.565 6.581 6 -8.1 4.374 14.851 7 -8.1 4.791 7.857 8 -8.1 5.752 11.239 9 -8.1 5.383 13.752 10 -7.8 20.758 25.066 11 -7.8 4.695 16.303 12 -7.8 4.343 14.860 13 -7.8 19.631 24.793 14 -7.7 19.220 25.124 15 -7.7 6.980 13.778 16 -7.7 5.467 10.965 17 -7.7 20.976 25.796 18 -7.7 7.604 13.293 19 -7.6 3.382 14.736 20 -7.6 26.775 32.013 Writing output ... done.