################################################################### # 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: -1361069536 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 2 -5.8 2.927 9.876 3 -5.7 17.062 22.794 4 -5.6 20.615 27.443 5 -5.5 2.647 9.225 6 -5.5 6.630 14.964 7 -5.5 22.214 30.333 8 -5.5 2.661 5.487 9 -5.4 2.880 5.884 10 -5.4 26.539 32.299 11 -5.3 22.222 30.287 12 -5.3 4.651 11.265 13 -5.3 2.926 4.347 14 -5.3 20.746 27.760 15 -5.3 22.918 29.961 16 -5.2 2.881 7.766 17 -5.2 2.634 5.997 18 -5.2 4.530 8.828 19 -5.1 2.843 9.858 20 -5.1 2.984 7.745 Writing output ... done.