################################################################### # 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: 801828917 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.9 2.968 11.761 3 -6.5 3.702 7.746 4 -6.5 18.034 25.001 5 -6.5 3.173 6.724 6 -6.5 21.269 26.752 7 -6.4 4.884 12.977 8 -6.4 25.946 33.421 9 -6.4 4.255 8.069 10 -6.4 3.295 8.375 11 -6.4 3.126 13.174 12 -6.3 3.447 8.895 13 -6.3 19.465 24.220 14 -6.3 19.585 23.371 15 -6.2 3.873 7.873 16 -6.2 20.287 22.899 17 -6.2 18.824 22.893 18 -6.2 3.028 6.148 19 -6.1 2.733 7.761 20 -6.1 20.024 27.484 Writing output ... done.