################################################################### # 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: -509640890 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 2 -7.3 2.478 12.149 3 -6.7 2.935 13.194 4 -6.7 14.114 20.496 5 -6.5 20.108 24.838 6 -6.5 2.628 4.042 7 -6.5 2.642 12.076 8 -6.4 2.415 12.104 9 -6.4 8.564 17.279 10 -6.3 3.003 12.729 11 -6.3 7.461 12.979 12 -6.3 27.273 31.232 13 -6.2 3.341 8.845 14 -6.2 8.718 14.407 15 -6.1 13.728 19.425 16 -6.1 19.845 27.820 17 -6.1 20.524 27.020 18 -6.1 26.728 32.924 19 -5.9 18.902 24.751 20 -5.9 6.951 12.655 Writing output ... done.