Vina
AutoDock Vina 1.0
Gasteiger charges #Vina
Waters/cofactors were removed
from the bound protein structures. Then a cleaned bound protein
structures was used for docking.
Preparation for docking with Vina was done using MGLTools.
Exhaustiveness=30 #exhaustiveness of global search (default=8)
Vina scoring function (empirical + knowledge-based function)
Num_modes=500 #max number of poses to generate
A query ligand was docked to the cleaned bound protein structure using
Vina. Top 5 models were selected for D3R submission.
No
Yes