################################################################### # 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: -457515228 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 2 -7.7 2.832 11.010 3 -7.6 2.245 11.534 4 -7.0 3.484 6.186 5 -7.0 21.782 28.358 6 -6.9 4.589 9.080 7 -6.9 2.763 5.220 8 -6.9 5.283 11.104 9 -6.9 2.686 12.130 10 -6.8 2.647 5.494 11 -6.8 2.787 5.184 12 -6.8 2.828 7.661 13 -6.8 3.320 11.926 14 -6.7 2.905 5.310 15 -6.7 2.629 4.971 16 -6.6 2.953 5.079 17 -6.6 23.043 28.449 18 -6.4 3.815 7.600 19 -6.4 21.941 27.838 20 -6.4 6.450 12.414 Writing output ... done.