################################################################### # 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: -1704421120 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 2 -7.6 3.794 14.406 3 -7.4 3.725 11.352 4 -7.4 3.183 5.882 5 -7.3 3.472 9.510 6 -7.3 3.354 11.073 7 -7.3 3.271 10.769 8 -7.2 3.187 9.133 9 -7.2 2.707 7.028 10 -7.2 2.423 7.855 11 -7.1 4.830 10.868 12 -7.1 3.130 7.626 13 -7.0 3.101 13.172 14 -7.0 3.648 10.853 15 -7.0 3.160 7.830 16 -7.0 2.713 7.045 17 -7.0 3.389 7.134 18 -6.9 4.076 15.311 19 -6.9 4.046 11.145 20 -6.8 3.891 11.660 Writing output ... done.