################################################################### # 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: -1352702262 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -6.6 30.902 35.709 3 -6.3 26.485 30.673 4 -6.3 26.698 30.580 5 -6.1 23.527 29.967 6 -6.1 23.862 31.269 7 -6.1 29.238 32.715 8 -6.1 4.841 9.877 9 -6.0 22.445 30.291 10 -5.9 3.425 9.967 11 -5.9 28.390 33.748 12 -5.9 28.407 33.869 13 -5.9 24.107 27.645 14 -5.8 30.930 34.453 15 -5.8 3.046 11.436 16 -5.8 3.026 12.940 17 -5.8 29.420 32.777 18 -5.7 22.857 28.199 19 -5.7 28.992 34.525 20 -5.6 4.434 14.538 Writing output ... done.