################################################################### # 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: 663987396 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 2 -8.8 3.916 9.532 3 -8.6 2.171 3.953 4 -8.6 2.941 6.261 5 -8.6 2.963 14.887 6 -8.5 2.495 14.310 7 -8.4 3.090 14.360 8 -8.4 1.891 14.001 9 -8.3 3.318 13.756 10 -8.3 9.703 15.644 11 -8.2 2.540 4.484 12 -8.1 7.825 15.519 13 -8.1 5.770 17.025 14 -8.0 7.618 15.578 15 -8.0 4.685 9.386 16 -8.0 2.976 15.277 17 -8.0 7.851 15.058 18 -8.0 4.209 9.042 19 -8.0 2.181 14.113 20 -7.7 7.921 15.502 Writing output ... done.