################################################################### # 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: -69272198 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 2 -6.7 17.722 23.808 3 -6.2 2.655 4.759 4 -6.1 19.847 24.944 5 -5.9 19.838 24.271 6 -5.9 18.717 24.847 7 -5.7 17.875 22.304 8 -5.7 18.602 24.115 9 -5.7 19.572 24.633 10 -5.7 19.805 24.436 11 -5.7 3.376 6.036 12 -5.7 18.555 23.984 13 -5.7 18.104 22.125 14 -5.7 18.153 22.654 15 -5.6 20.547 24.745 16 -5.5 3.168 6.970 17 -5.5 2.537 4.626 18 -5.5 6.576 11.288 19 -5.4 2.550 5.999 20 -5.4 2.582 4.792 Writing output ... done.