################################################################### # 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: -814686 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -7.0 2.853 8.613 3 -7.0 4.534 9.513 4 -6.9 2.605 9.500 5 -6.8 3.193 7.202 6 -6.7 2.533 8.244 7 -6.6 2.616 8.716 8 -6.6 3.016 8.871 9 -6.4 2.856 7.960 10 -6.4 4.207 9.250 11 -6.4 3.554 10.240 12 -6.3 3.388 9.330 13 -6.3 6.892 11.855 14 -6.3 2.786 8.478 15 -6.3 3.101 10.438 16 -6.3 8.795 13.615 17 -6.3 3.987 9.923 18 -6.2 3.293 9.531 19 -6.1 3.915 9.971 20 -6.1 2.821 8.534 Writing output ... done.