################################################################### # 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: -1896147752 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 2 -7.6 21.800 27.036 3 -7.2 2.815 5.486 4 -7.2 21.234 26.098 5 -7.2 3.504 7.727 6 -7.1 7.118 10.978 7 -7.1 20.830 25.520 8 -7.1 3.154 15.634 9 -7.0 6.250 12.678 10 -7.0 3.029 4.677 11 -6.9 20.279 25.241 12 -6.8 5.011 7.939 13 -6.7 5.329 7.943 14 -6.7 2.941 6.315 15 -6.7 23.878 28.794 16 -6.7 3.258 14.593 17 -6.6 4.340 7.575 18 -6.6 4.691 7.119 19 -6.5 3.243 6.302 20 -6.5 21.535 25.640 Writing output ... done.