################################################################### # 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: 1517907296 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 3.784 6.954 3 -8.9 2.884 13.590 4 -8.5 5.348 10.556 5 -8.4 6.266 12.779 6 -8.4 4.010 7.947 7 -8.3 5.580 16.828 8 -8.3 7.043 12.394 9 -8.1 21.402 26.179 10 -8.1 2.986 14.313 11 -8.0 2.611 14.672 12 -8.0 7.451 18.014 13 -8.0 2.316 3.817 14 -7.9 4.021 9.887 15 -7.8 2.572 14.221 16 -7.7 2.414 6.763 17 -7.6 3.094 6.071 18 -7.6 3.808 6.484 19 -7.6 6.501 11.657 20 -7.4 6.100 15.412 Writing output ... done.