################################################################### # 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: -205469424 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 2 -5.7 20.270 24.775 3 -5.6 3.971 12.126 4 -5.3 2.503 9.547 5 -5.3 3.357 5.652 6 -5.2 21.284 25.745 7 -5.2 19.284 23.054 8 -5.2 19.723 23.487 9 -5.2 17.487 21.545 10 -5.2 23.851 26.782 11 -5.1 30.586 34.993 12 -5.1 20.290 24.869 13 -5.0 21.701 26.444 14 -5.0 3.216 10.736 15 -5.0 19.024 23.654 16 -5.0 17.162 21.379 17 -5.0 5.352 10.187 18 -5.0 32.845 36.255 19 -4.9 19.140 23.394 20 -4.9 22.724 26.850 Writing output ... done.