################################################################### # 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: 1883904540 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 -6.6 20.606 25.606 3 -6.5 20.346 24.448 4 -6.3 6.585 14.474 5 -6.3 22.182 27.106 6 -6.3 21.834 29.877 7 -6.2 3.434 7.459 8 -6.1 20.969 26.094 9 -6.1 18.583 22.344 10 -6.1 19.855 24.691 11 -6.1 20.520 27.701 12 -6.0 21.571 29.060 13 -6.0 20.536 25.399 14 -6.0 20.410 25.347 15 -6.0 3.617 12.901 16 -5.9 20.761 26.842 17 -5.9 20.680 25.908 18 -5.8 21.159 25.921 19 -5.8 22.372 29.265 20 -5.7 20.678 25.568 Writing output ... done.