################################################################### # 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: -952459213 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 -6.5 4.173 12.154 3 -6.4 7.108 14.716 4 -6.3 2.695 10.867 5 -6.2 6.988 12.008 6 -6.2 2.716 7.820 7 -6.1 2.461 10.211 8 -6.1 2.788 6.628 9 -6.1 21.051 26.611 10 -6.1 2.752 9.939 11 -6.1 4.437 7.319 12 -6.1 19.928 24.738 13 -6.0 2.557 11.244 14 -6.0 3.557 13.001 15 -6.0 4.650 8.592 16 -5.9 4.249 8.929 17 -5.7 21.316 26.839 18 -5.7 5.114 12.562 19 -5.7 20.163 25.024 20 -5.7 2.501 5.504 Writing output ... done.