################################################################### # 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: -1756572417 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 2 -6.1 21.207 27.523 3 -5.8 26.703 30.124 4 -5.7 17.198 23.233 5 -5.7 20.526 26.480 6 -5.6 22.264 25.696 7 -5.6 24.474 31.207 8 -5.5 22.461 28.818 9 -5.5 14.795 22.262 10 -5.4 14.130 20.729 11 -5.3 19.039 24.765 12 -5.2 7.400 13.177 13 -5.2 19.974 26.078 14 -5.1 15.842 22.795 15 -5.1 24.109 31.030 16 -5.1 22.316 28.959 17 -5.1 22.792 28.892 18 -5.1 22.597 27.908 19 -5.1 23.567 29.840 20 -5.1 16.288 23.334 Writing output ... done.