################################################################### # 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: -564319152 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 2 -7.6 3.175 13.756 3 -7.6 2.797 6.217 4 -7.5 2.176 14.317 5 -7.5 2.368 4.944 6 -7.4 3.704 14.008 7 -7.4 2.838 6.254 8 -7.4 4.159 8.861 9 -7.3 3.210 7.397 10 -7.2 3.005 5.892 11 -7.2 2.949 5.226 12 -7.1 2.137 3.419 13 -7.1 2.565 5.766 14 -7.0 4.910 9.723 15 -7.0 2.761 4.838 16 -6.9 7.276 14.825 17 -6.8 2.265 3.842 18 -6.7 3.614 13.837 19 -6.7 2.404 3.986 20 -6.7 3.465 14.923 Writing output ... done.