################################################################### # 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: -1781158248 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 2 -7.9 5.242 11.289 3 -7.8 3.085 5.134 4 -7.8 3.013 4.961 5 -7.8 5.003 11.353 6 -7.8 6.397 14.840 7 -7.6 2.882 5.055 8 -7.5 3.755 13.322 9 -7.5 4.445 9.150 10 -7.5 4.246 14.094 11 -7.4 4.755 13.562 12 -7.4 3.554 16.300 13 -7.4 4.231 8.869 14 -7.3 4.867 8.126 15 -7.3 4.186 6.356 16 -7.3 4.327 16.560 17 -7.3 4.776 10.412 18 -7.3 5.730 15.155 19 -7.2 4.078 6.806 20 -7.1 5.097 14.596 Writing output ... done.