################################################################### # 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: 36711330 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 2 -6.4 6.105 13.557 3 -6.1 8.896 15.771 4 -5.9 6.554 12.280 5 -5.9 3.207 10.739 6 -5.9 17.986 21.624 7 -5.8 2.362 4.725 8 -5.8 4.682 9.586 9 -5.8 3.745 8.614 10 -5.8 3.035 10.305 11 -5.7 17.700 21.000 12 -5.7 14.275 20.207 13 -5.6 20.319 26.051 14 -5.6 2.882 4.511 15 -5.6 5.144 9.470 16 -5.5 3.574 7.476 17 -5.5 4.263 12.408 18 -5.5 24.932 30.982 19 -5.4 4.259 11.868 20 -5.3 4.663 12.163 Writing output ... done.