################################################################### # 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: 1908003052 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 2 -7.3 19.076 22.520 3 -7.2 19.313 24.673 4 -7.1 5.446 10.013 5 -7.1 3.258 7.401 6 -7.0 20.904 25.720 7 -6.8 18.665 24.227 8 -6.8 20.325 26.565 9 -6.7 17.337 23.297 10 -6.7 19.282 24.846 11 -6.7 3.156 11.294 12 -6.7 2.640 11.764 13 -6.6 21.169 27.195 14 -6.6 20.099 24.701 15 -6.6 20.111 25.537 16 -6.6 19.063 23.377 17 -6.6 20.987 23.002 18 -6.6 18.279 22.931 19 -6.5 3.360 6.798 20 -6.5 18.555 23.295 Writing output ... done.