################################################################### # 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: -104725132 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 2 -7.1 17.287 22.674 3 -6.9 17.845 22.996 4 -6.8 19.632 23.287 5 -6.6 18.547 24.064 6 -6.5 21.988 26.496 7 -6.5 17.530 22.212 8 -6.4 18.914 24.728 9 -6.4 17.024 20.232 10 -6.4 20.277 25.385 11 -6.3 18.206 23.735 12 -6.3 16.593 21.034 13 -6.3 17.041 21.219 14 -6.3 16.089 20.002 15 -6.2 3.243 7.037 16 -6.2 19.623 23.997 17 -6.1 22.840 26.480 18 -6.1 3.837 6.511 19 -6.1 27.850 33.642 20 -6.1 18.578 24.024 Writing output ... done.