################################################################### # 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: 75691808 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 2 -7.8 5.511 14.103 3 -7.7 6.844 17.696 4 -7.7 5.424 9.825 5 -7.6 4.269 6.222 6 -7.6 20.176 25.829 7 -7.6 20.452 24.131 8 -7.6 2.110 2.617 9 -7.6 23.161 28.283 10 -7.5 21.221 27.301 11 -7.5 20.983 24.222 12 -7.5 21.687 26.017 13 -7.5 3.856 13.914 14 -7.4 5.151 8.453 15 -7.4 5.075 14.413 16 -7.4 2.692 4.737 17 -7.3 21.091 24.241 18 -7.3 23.830 28.729 19 -7.2 20.912 26.645 20 -7.2 3.705 14.209 Writing output ... done.