################################################################### # 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: 222739818 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 2 -8.5 3.340 13.825 3 -8.2 4.835 10.023 4 -8.2 3.245 14.123 5 -8.2 3.186 13.868 6 -8.1 3.415 13.704 7 -8.1 3.233 14.171 8 -8.0 3.231 14.270 9 -8.0 4.422 8.910 10 -8.0 4.850 15.577 11 -7.9 2.193 4.277 12 -7.8 3.126 14.174 13 -7.8 3.628 6.959 14 -7.8 4.287 8.800 15 -7.8 4.817 15.261 16 -7.8 4.793 15.654 17 -7.6 4.140 8.940 18 -7.6 4.891 13.419 19 -7.5 3.613 12.146 20 -7.4 3.214 7.836 Writing output ... done.