################################################################### # 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: -796198790 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -6.9 4.001 12.865 3 -6.9 23.586 31.740 4 -6.8 5.143 12.784 5 -6.8 28.066 33.844 6 -6.8 31.255 36.803 7 -6.7 3.293 12.461 8 -6.6 3.347 6.110 9 -6.6 5.232 10.557 10 -6.6 28.718 32.498 11 -6.5 27.372 33.225 12 -6.5 24.263 31.267 13 -6.5 6.251 16.067 14 -6.5 5.668 12.754 15 -6.5 35.053 39.323 16 -6.4 27.828 31.951 17 -6.4 25.791 31.209 18 -6.4 31.867 36.686 19 -6.4 24.960 29.151 20 -6.3 30.732 36.001 Writing output ... done.