################################################################### # 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: -1121529066 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 2 -6.8 5.154 12.283 3 -6.8 10.009 16.606 4 -6.6 3.015 10.479 5 -6.5 3.196 6.286 6 -6.5 22.984 26.533 7 -6.5 18.173 26.015 8 -6.4 12.115 20.158 9 -6.3 3.202 6.374 10 -6.2 8.187 15.946 11 -6.2 5.722 9.903 12 -6.2 3.299 10.786 13 -6.2 23.393 29.939 14 -6.1 19.332 26.228 15 -6.1 10.451 16.191 16 -6.1 22.797 30.476 17 -6.1 21.054 28.903 18 -6.1 17.795 22.869 19 -6.0 22.331 28.857 20 -5.9 17.020 22.574 Writing output ... done.