################################################################### # 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: -1637748404 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 4.107 11.812 3 -6.7 21.783 29.221 4 -6.7 3.453 8.245 5 -6.6 23.098 32.171 6 -6.6 20.612 28.059 7 -6.6 18.326 24.794 8 -6.5 24.768 32.383 9 -6.4 19.498 26.796 10 -6.4 2.635 6.396 11 -6.3 26.024 34.883 12 -6.3 2.969 7.138 13 -6.3 18.571 26.176 14 -6.2 23.329 32.294 15 -6.2 4.009 8.196 16 -6.1 4.179 9.851 17 -6.0 22.926 31.806 18 -6.0 19.431 26.795 19 -6.0 20.525 29.016 20 -5.9 6.902 14.468 Writing output ... done.