################################################################### # 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: -376334804 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.3 0.000 0.000 2 -6.3 2.524 6.608 3 -6.3 21.806 27.054 4 -6.2 2.747 8.037 5 -6.1 20.429 25.453 6 -6.1 20.396 24.680 7 -6.0 2.369 4.136 8 -6.0 20.354 25.646 9 -5.9 20.791 24.431 10 -5.9 3.575 8.614 11 -5.9 20.337 24.526 12 -5.9 3.055 9.094 13 -5.8 19.883 24.311 14 -5.8 3.633 9.394 15 -5.8 21.835 25.631 16 -5.7 2.870 6.774 17 -5.7 3.045 7.526 18 -5.7 19.433 25.887 19 -5.6 20.051 23.989 20 -5.6 22.449 27.532 Writing output ... done.