################################################################### # 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: 156894064 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 2 -8.7 3.166 13.014 3 -8.5 4.244 12.894 4 -8.3 4.170 12.539 5 -8.1 2.825 6.447 6 -8.1 4.018 14.039 7 -8.0 3.862 6.611 8 -8.0 3.240 14.118 9 -7.9 4.883 12.396 10 -7.8 4.319 7.907 11 -7.8 3.087 13.285 12 -7.6 5.562 11.902 13 -7.6 3.874 12.296 14 -7.6 3.192 6.254 15 -7.6 4.024 15.269 16 -7.5 3.576 7.772 17 -7.5 4.439 8.417 18 -7.5 3.291 4.881 19 -7.4 4.514 7.660 20 -7.4 5.233 12.755 Writing output ... done.