################################################################### # 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: -726177348 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 2 -6.6 19.086 23.736 3 -6.1 2.819 5.051 4 -6.1 19.517 23.997 5 -6.0 19.186 24.011 6 -6.0 19.605 23.753 7 -5.9 20.039 23.880 8 -5.9 19.387 24.514 9 -5.9 3.383 12.166 10 -5.8 20.693 25.294 11 -5.8 20.835 24.316 12 -5.8 20.376 23.808 13 -5.8 19.371 23.805 14 -5.8 18.355 24.572 15 -5.8 2.378 3.465 16 -5.7 20.950 24.896 17 -5.7 20.703 23.536 18 -5.7 4.334 7.937 19 -5.7 20.845 23.966 20 -5.6 18.382 24.561 Writing output ... done.