################################################################### # 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: -1463306748 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 2 -5.5 27.652 35.500 3 -5.5 9.503 15.503 4 -5.5 31.631 35.001 5 -5.5 29.994 34.504 6 -5.5 29.803 34.452 7 -5.5 32.506 35.917 8 -5.5 5.356 11.480 9 -5.4 8.169 14.087 10 -5.4 30.667 35.928 11 -5.4 7.554 15.177 12 -5.4 9.724 15.063 13 -5.3 29.109 36.061 14 -5.3 7.087 13.425 15 -5.2 32.932 37.532 16 -5.2 9.405 13.971 17 -5.2 30.645 36.048 18 -5.2 26.235 33.087 19 -5.1 10.011 15.683 20 -5.1 35.005 39.922 Writing output ... done.