################################################################### # 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: -1615459746 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 2 -8.5 3.933 16.591 3 -8.3 3.163 13.325 4 -8.3 3.771 5.967 5 -8.2 4.108 13.253 6 -8.0 4.045 8.985 7 -8.0 3.219 14.460 8 -8.0 4.936 8.655 9 -7.9 3.517 14.953 10 -7.9 2.487 14.144 11 -7.9 7.191 12.677 12 -7.8 5.277 12.660 13 -7.8 3.898 10.280 14 -7.8 4.939 11.968 15 -7.7 4.467 12.103 16 -7.7 4.170 7.872 17 -7.7 3.222 8.661 18 -7.7 4.976 8.830 19 -7.7 4.009 13.499 20 -7.6 2.592 13.887 Writing output ... done.