################################################################### # 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: -683918876 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 -6.4 23.882 30.256 3 -6.3 23.914 29.568 4 -6.3 30.541 38.346 5 -6.2 5.729 13.801 6 -6.2 15.458 25.259 7 -6.2 24.479 29.135 8 -6.2 3.304 12.937 9 -6.1 5.046 10.062 10 -6.0 3.453 14.367 11 -6.0 7.568 11.060 12 -5.9 28.908 34.934 13 -5.9 24.234 28.633 14 -5.9 22.726 29.645 15 -5.9 28.838 33.540 16 -5.9 24.346 31.361 17 -5.8 24.367 28.722 18 -5.7 24.585 28.845 19 -5.6 25.761 29.757 20 -5.5 8.799 16.736 Writing output ... done.