################################################################### # 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: 300190936 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -6.8 22.057 30.989 3 -6.5 19.371 25.557 4 -6.4 22.340 28.099 5 -6.4 21.667 32.579 6 -6.3 4.392 7.044 7 -6.3 23.700 30.577 8 -6.2 13.039 26.973 9 -6.1 22.298 29.869 10 -6.1 2.523 15.235 11 -6.1 22.110 29.680 12 -6.1 22.467 35.176 13 -6.1 21.792 33.933 14 -6.1 12.846 21.005 15 -6.1 3.130 16.660 16 -6.1 2.852 5.969 17 -6.1 2.986 16.692 18 -6.1 21.924 33.487 19 -6.1 22.575 32.475 20 -6.1 32.928 41.312 Writing output ... done.