################################################################### # 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: -707774511 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 2 -5.6 5.372 11.943 3 -5.4 28.963 34.027 4 -5.4 4.719 11.348 5 -5.3 1.999 3.380 6 -5.2 24.917 29.048 7 -5.2 4.768 11.272 8 -5.1 2.899 8.631 9 -5.1 5.567 12.220 10 -5.0 22.944 27.109 11 -4.9 5.310 11.848 12 -4.9 3.533 8.598 13 -4.9 25.571 29.738 14 -4.9 2.825 9.303 15 -4.9 22.368 26.844 16 -4.8 2.756 7.686 17 -4.8 31.061 36.747 18 -4.8 27.119 32.622 19 -4.8 25.179 30.958 20 -4.7 5.905 9.346 Writing output ... done.