################################################################### # 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: 1658879776 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 2 -6.7 13.375 19.751 3 -6.6 7.378 14.002 4 -6.5 5.112 10.447 5 -6.4 2.510 5.030 6 -6.4 2.912 5.084 7 -6.3 20.479 26.225 8 -6.2 2.525 17.889 9 -6.2 15.631 21.365 10 -6.2 2.660 17.379 11 -6.2 4.010 16.629 12 -6.1 4.992 11.688 13 -6.1 4.556 12.974 14 -6.1 10.495 21.058 15 -6.0 12.518 18.956 16 -6.0 2.752 5.052 17 -6.0 4.354 17.706 18 -6.0 2.800 5.958 19 -6.0 2.270 4.480 20 -6.0 15.443 23.023 Writing output ... done.