################################################################### # 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: 724054257 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 2 -8.6 3.048 15.412 3 -8.5 3.887 9.332 4 -8.3 3.835 16.065 5 -8.3 1.838 4.685 6 -8.2 3.383 17.635 7 -8.2 2.996 16.519 8 -8.1 2.489 4.673 9 -8.1 2.831 17.555 10 -8.1 2.898 17.436 11 -8.0 7.712 12.538 12 -7.9 8.926 15.639 13 -7.9 2.897 16.714 14 -7.9 2.363 4.681 15 -7.9 6.302 17.421 16 -7.8 3.126 7.455 17 -7.8 3.908 16.987 18 -7.8 5.349 17.055 19 -7.7 2.781 17.024 20 -7.7 2.954 17.874 Writing output ... done.