################################################################### # 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: 1273851172 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 -6.3 17.301 25.995 3 -6.2 15.437 27.638 4 -6.2 2.999 6.882 5 -6.2 2.694 15.582 6 -6.1 3.743 4.771 7 -6.1 15.199 24.791 8 -6.1 6.038 13.164 9 -6.1 3.186 6.952 10 -6.1 17.862 25.348 11 -6.1 20.694 28.821 12 -6.0 4.415 14.681 13 -6.0 22.656 35.694 14 -5.9 18.304 28.334 15 -5.9 3.401 5.953 16 -5.9 3.227 7.329 17 -5.8 24.587 36.454 18 -5.8 3.605 8.029 19 -5.8 3.927 15.239 20 -5.7 17.581 24.357 Writing output ... done.