################################################################### # 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: 2072475801 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 2 -7.3 2.808 15.466 3 -7.0 10.103 16.340 4 -7.0 5.432 17.349 5 -6.9 5.521 11.620 6 -6.9 19.795 25.796 7 -6.8 3.288 5.963 8 -6.8 2.906 14.267 9 -6.7 2.857 16.141 10 -6.7 4.348 13.360 11 -6.7 20.261 25.235 12 -6.7 6.318 13.863 13 -6.7 20.235 27.134 14 -6.6 22.303 28.202 15 -6.5 5.400 15.800 16 -6.5 2.993 15.883 17 -6.5 3.210 12.859 18 -6.5 4.293 8.841 19 -6.5 4.120 7.873 20 -6.4 4.151 14.649 Writing output ... done.