################################################################### # 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: -1455371423 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 -6.5 2.702 7.699 3 -6.5 20.299 25.771 4 -6.4 3.283 14.519 5 -6.3 2.816 7.252 6 -6.2 21.130 26.107 7 -6.2 18.045 25.138 8 -6.2 18.799 25.203 9 -6.2 19.045 28.523 10 -6.1 18.296 25.682 11 -6.1 2.505 5.371 12 -6.1 2.368 11.639 13 -6.1 2.981 10.795 14 -6.1 18.336 25.331 15 -6.1 2.943 10.223 16 -6.0 24.071 32.007 17 -6.0 4.483 9.864 18 -5.9 2.695 5.426 19 -5.9 3.056 11.789 20 -5.8 24.811 30.390 Writing output ... done.