################################################################### # 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: 1084991800 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 2 -8.9 18.538 25.854 3 -8.9 2.614 4.468 4 -8.8 2.811 5.511 5 -8.8 12.220 20.860 6 -8.6 7.586 13.615 7 -8.5 10.409 17.850 8 -8.4 7.025 15.085 9 -8.4 19.942 25.011 10 -8.4 21.682 28.361 11 -8.4 3.590 7.055 12 -8.3 3.196 6.388 13 -8.3 18.959 25.284 14 -8.3 12.764 19.069 15 -8.1 15.404 24.142 16 -8.1 13.540 21.709 17 -8.1 3.013 6.328 18 -8.1 2.921 5.532 19 -8.0 11.213 16.634 20 -7.9 10.708 19.434 Writing output ... done.