################################################################### # 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: 176787827 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 2 -6.9 3.063 8.015 3 -6.6 2.362 8.159 4 -6.5 2.794 10.287 5 -6.5 3.637 11.564 6 -6.4 3.516 10.809 7 -6.4 2.022 2.529 8 -6.3 2.486 9.443 9 -6.3 2.616 6.372 10 -6.3 2.277 8.634 11 -6.3 2.415 4.972 12 -6.2 2.821 8.739 13 -6.2 3.067 6.866 14 -6.2 2.706 7.508 15 -6.2 3.022 8.852 16 -6.1 2.660 8.962 17 -6.1 2.596 7.932 18 -6.0 3.012 10.958 19 -5.9 2.581 8.740 20 -5.8 2.608 7.401 Writing output ... done.