################################################################### # 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: -677425154 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 2 -7.6 3.018 14.747 3 -7.5 24.495 29.925 4 -7.3 4.777 17.378 5 -7.2 6.257 16.095 6 -7.2 24.574 32.335 7 -7.2 23.492 27.687 8 -7.1 25.430 32.083 9 -7.1 26.963 33.132 10 -7.1 23.062 26.682 11 -7.0 24.620 32.372 12 -7.0 32.080 38.186 13 -7.0 24.897 28.925 14 -7.0 4.265 6.934 15 -7.0 24.288 30.297 16 -6.9 23.617 31.292 17 -6.9 25.366 28.684 18 -6.9 26.173 31.087 19 -6.8 26.035 32.165 20 -6.7 22.948 26.717 Writing output ... done.