################################################################### # 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: -124292552 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 2 -6.3 16.801 21.439 3 -6.2 2.936 7.013 4 -6.2 2.678 10.542 5 -6.1 3.042 10.218 6 -6.1 3.352 7.368 7 -6.1 17.130 22.003 8 -5.9 2.234 4.014 9 -5.8 2.869 10.119 10 -5.8 17.739 22.037 11 -5.8 4.107 8.906 12 -5.7 15.992 21.514 13 -5.7 17.398 21.933 14 -5.7 4.356 8.497 15 -5.7 24.723 29.617 16 -5.6 5.446 9.691 17 -5.6 3.066 6.673 18 -5.6 26.531 31.496 19 -5.5 2.255 8.892 20 -5.5 3.890 8.679 Writing output ... done.