################################################################### # 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: -1176045296 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 -6.4 2.432 5.112 3 -6.3 2.897 6.375 4 -6.3 17.444 21.261 5 -6.2 3.497 9.640 6 -6.2 3.508 10.384 7 -6.2 2.644 5.841 8 -6.2 18.776 22.871 9 -6.2 23.298 26.995 10 -6.1 18.617 23.524 11 -6.1 3.298 7.219 12 -6.1 15.490 20.493 13 -6.0 20.802 24.662 14 -6.0 2.917 6.226 15 -5.9 2.681 8.662 16 -5.9 20.189 23.873 17 -5.8 32.050 35.172 18 -5.8 2.512 5.273 19 -5.7 3.217 8.827 20 -5.7 2.707 7.827 Writing output ... done.