################################################################### # 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: 1988917020 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 2 -8.6 4.970 16.905 3 -8.3 4.522 15.701 4 -8.0 2.492 15.848 5 -7.9 3.073 6.946 6 -7.9 1.915 3.303 7 -7.9 2.207 16.236 8 -7.8 2.305 16.211 9 -7.8 2.156 15.976 10 -7.8 2.615 15.786 11 -7.7 4.723 15.444 12 -7.6 5.700 16.370 13 -7.6 2.794 6.205 14 -7.5 2.261 15.869 15 -7.4 5.214 14.054 16 -7.4 2.103 3.180 17 -7.4 2.588 15.676 18 -7.4 3.715 15.513 19 -7.2 3.186 6.024 20 -7.2 2.293 4.973 Writing output ... done.