################################################################### # 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: -658075468 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -7.1 20.177 25.546 3 -7.0 21.587 27.894 4 -7.0 19.779 25.614 5 -6.9 17.504 23.416 6 -6.9 12.976 21.463 7 -6.9 13.616 21.316 8 -6.8 19.234 23.125 9 -6.8 18.739 25.114 10 -6.8 18.234 23.867 11 -6.7 10.909 18.737 12 -6.7 19.688 25.334 13 -6.7 18.802 23.672 14 -6.6 19.970 25.201 15 -6.6 21.241 27.132 16 -6.5 21.238 26.025 17 -6.5 20.183 27.340 18 -6.4 24.908 30.659 19 -6.3 19.755 23.944 20 -6.3 4.228 8.755 Writing output ... done.