################################################################### # 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: -1883731712 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 -6.4 19.526 23.638 3 -6.3 29.109 35.381 4 -6.3 27.805 32.591 5 -6.2 19.776 24.391 6 -6.1 29.391 34.264 7 -6.1 17.477 21.439 8 -6.1 19.648 24.086 9 -6.1 16.988 21.015 10 -6.0 2.472 4.746 11 -6.0 18.508 22.637 12 -5.9 28.347 33.591 13 -5.8 18.901 23.069 14 -5.8 19.251 23.765 15 -5.8 19.513 23.593 16 -5.8 33.408 37.033 17 -5.7 2.924 6.168 18 -5.7 21.724 24.304 19 -5.7 3.692 10.835 20 -5.7 15.142 19.100 Writing output ... done.