################################################################### # 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: 358900917 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 2 -8.2 2.402 8.717 3 -8.1 1.949 6.380 4 -8.1 2.676 9.774 5 -8.1 3.019 7.858 6 -8.0 4.030 12.650 7 -8.0 3.657 7.511 8 -7.9 2.676 7.647 9 -7.9 2.976 10.367 10 -7.8 2.364 7.689 11 -7.8 2.380 6.862 12 -7.7 2.792 10.472 13 -7.6 2.885 6.686 14 -7.6 2.210 5.181 15 -7.5 3.606 7.702 16 -7.5 7.620 10.837 17 -7.5 2.286 5.342 18 -7.5 2.592 9.052 19 -7.4 2.789 7.651 20 -7.4 2.398 5.145 Writing output ... done.