################################################################### # 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: -582412232 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.8 5.989 12.058 3 -6.5 3.992 12.997 4 -6.4 4.474 12.072 5 -6.4 5.883 11.804 6 -6.4 22.141 26.601 7 -6.3 21.340 26.230 8 -6.2 2.367 9.441 9 -6.2 2.442 11.137 10 -6.2 22.890 29.544 11 -6.2 2.705 7.784 12 -6.2 2.497 4.356 13 -6.2 2.915 5.864 14 -6.1 3.623 12.356 15 -6.0 3.102 9.279 16 -6.0 19.264 23.355 17 -6.0 2.846 8.471 18 -6.0 4.578 14.232 19 -5.9 2.935 12.832 20 -5.8 3.232 8.880 Writing output ... done.