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. Author manuscript; available in PMC: 2016 Nov 1.
Published in final edited form as: Nat Protoc. 2016 Apr 14;11(5):905–919. doi: 10.1038/nprot.2016.051
Option Method Description
A Single docking experiment with AutoDock Vina Basic docking method for study of a single ligand with a single receptor
B Single docking experiment with AutoDock Basic docking method for study of a single ligand with a single receptor, with explicit calculation of affinity maps.
C Virtual Screening with Raccoon2 and AutoDock Vina Virtual screen of a library of ligands with a single receptor, often used for drug discovery
D AutoDock Vina with Flexible Side Chains Docking method for a single ligand with a single receptor, incorporating limited receptor flexibility
E Active Site Prediction with AutoLigand Method for analysis of receptor binding sites, for prediction of drugable sites
F Docking with Explicit Waters Advanced docking method for a single ligand with a single receptor incorporating explicit bridging water molecules