################################################################### # 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: 2092588968 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.4 0.000 0.000 2 -6.1 16.883 27.557 3 -6.0 3.261 14.887 4 -6.0 21.471 26.146 5 -5.9 18.488 27.708 6 -5.9 3.110 6.022 7 -5.8 4.601 14.150 8 -5.8 22.872 27.246 9 -5.7 17.575 26.002 10 -5.7 19.739 27.122 11 -5.7 23.496 30.763 12 -5.7 18.758 28.888 13 -5.6 28.734 35.813 14 -5.6 18.785 28.871 15 -5.6 5.909 10.184 16 -5.6 19.886 28.376 17 -5.6 22.199 31.007 18 -5.5 19.438 27.689 19 -5.5 4.527 14.400 Writing output ... done.