################################################################### # 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: -1035957462 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.9 4.230 8.961 3 -6.5 2.511 4.932 4 -6.5 2.416 5.376 5 -6.4 5.702 11.592 6 -6.4 2.557 15.413 7 -6.3 5.613 14.047 8 -6.2 20.119 25.483 9 -6.2 5.062 12.683 10 -6.2 2.653 5.392 11 -6.1 6.657 12.734 12 -6.1 3.684 6.561 13 -6.1 17.863 22.591 14 -6.1 7.904 13.846 15 -6.0 4.371 14.625 16 -6.0 4.619 8.930 17 -6.0 2.351 3.085 18 -6.0 5.623 14.153 19 -6.0 6.278 14.776 20 -6.0 5.349 13.902 Writing output ... done.