################################################################### # 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: -782447932 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 2 -5.8 3.085 10.836 3 -5.7 2.515 11.844 4 -5.6 2.398 11.090 5 -5.6 14.887 21.368 6 -5.5 21.863 26.530 7 -5.5 2.181 9.715 8 -5.5 2.587 11.575 9 -5.5 4.098 9.901 10 -5.4 5.094 10.271 11 -5.4 2.453 4.789 12 -5.3 4.071 11.925 13 -5.3 14.397 21.061 14 -5.3 2.360 9.228 15 -5.2 14.394 19.305 16 -5.2 3.301 10.032 17 -5.2 2.770 11.522 18 -5.2 4.340 11.116 19 -5.1 2.690 10.420 20 -5.1 2.886 12.165 Writing output ... done.