################################################################### # 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: -1697457291 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 -7.2 2.300 13.750 3 -7.1 3.082 5.481 4 -6.9 2.658 12.759 5 -6.9 3.561 15.166 6 -6.9 2.590 12.541 7 -6.9 2.293 13.129 8 -6.8 2.210 13.571 9 -6.8 2.284 4.839 10 -6.8 5.068 13.421 11 -6.7 2.627 13.396 12 -6.7 2.635 12.529 13 -6.7 2.291 12.705 14 -6.6 2.903 6.330 15 -6.6 3.841 15.782 16 -6.6 4.317 9.166 17 -6.6 2.242 5.016 18 -6.5 3.228 14.710 19 -6.5 2.291 4.114 20 -6.4 3.170 7.403 Writing output ... done.