################################################################### # 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: -1500259260 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 2 -6.8 5.268 12.966 3 -6.7 24.724 30.445 4 -6.6 3.114 6.391 5 -6.5 27.108 31.428 6 -6.4 25.110 29.303 7 -6.3 25.352 32.191 8 -6.3 27.451 33.219 9 -6.3 5.737 10.758 10 -6.3 24.358 29.365 11 -6.3 22.782 28.829 12 -6.2 23.224 27.411 13 -6.2 18.242 26.347 14 -6.2 25.155 29.482 15 -6.2 6.261 12.358 16 -6.1 11.479 20.758 17 -6.0 10.704 19.705 18 -6.0 32.145 37.295 19 -5.9 27.988 33.898 20 -5.9 16.557 24.777 Writing output ... done.