################################################################### # 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: -1020748206 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 2 -8.9 3.823 14.498 3 -8.8 3.438 11.551 4 -8.6 3.023 11.868 5 -8.6 3.625 10.424 6 -8.5 2.859 12.484 7 -8.3 3.296 14.701 8 -8.3 2.902 14.300 9 -8.3 3.166 13.162 10 -8.2 3.117 12.925 11 -8.2 2.481 13.256 12 -8.0 3.580 9.132 13 -8.0 3.344 12.677 14 -8.0 4.036 12.005 15 -7.9 2.792 13.003 16 -7.8 3.126 13.166 17 -7.8 3.504 13.078 18 -7.8 4.644 12.150 19 -7.8 2.786 13.122 Writing output ... done.