################################################################### # 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: -1958122153 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.3 25.274 29.570 3 -6.1 2.811 6.679 4 -6.1 14.978 19.542 5 -6.0 6.712 12.761 6 -5.9 3.389 11.979 7 -5.9 4.617 10.886 8 -5.9 23.837 28.744 9 -5.9 24.444 29.297 10 -5.8 23.668 29.863 11 -5.8 22.600 28.751 12 -5.8 23.069 28.034 13 -5.8 23.224 29.105 14 -5.8 23.788 29.319 15 -5.7 4.405 9.616 16 -5.7 24.285 30.501 17 -5.7 3.586 7.324 18 -5.7 5.094 12.545 19 -5.6 24.704 26.869 20 -5.5 23.365 28.159 Writing output ... done.