################################################################### # 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: 559397122 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 -6.8 4.438 9.082 3 -6.7 21.823 28.637 4 -6.7 3.391 9.676 5 -6.6 2.747 10.153 6 -6.5 24.952 29.901 7 -6.5 27.280 31.785 8 -6.4 24.686 29.733 9 -6.4 34.669 38.076 10 -6.3 26.027 30.630 11 -6.2 20.468 27.499 12 -6.2 34.613 37.275 13 -6.2 22.073 27.439 14 -6.1 21.881 29.225 15 -6.1 28.056 33.944 16 -6.1 3.633 10.530 17 -6.1 23.647 29.172 18 -6.0 5.783 11.757 19 -6.0 10.412 16.296 20 -5.9 26.718 29.783 Writing output ... done.