################################################################### # 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: 1256386050 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 2 -8.3 3.518 7.915 3 -8.3 4.294 7.967 4 -8.2 3.250 13.455 5 -8.2 3.106 7.589 6 -8.2 4.003 13.030 7 -7.9 3.335 7.868 8 -7.9 3.108 13.132 9 -7.9 3.238 8.821 10 -7.9 4.411 14.434 11 -7.9 4.858 9.313 12 -7.9 5.182 8.533 13 -7.8 3.730 7.132 14 -7.8 2.921 11.396 15 -7.8 3.198 11.641 16 -7.7 3.183 6.904 17 -7.7 2.866 5.605 18 -7.6 5.125 15.230 19 -7.6 2.480 6.393 20 -7.6 4.186 7.995 Writing output ... done.