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Article ID: 186 - Last Modified: May 4, 2011

What type of constraints can I use with Glide?

Glide has five types of constraints. Three of them are applied when generating the grid: Positional and NOE constraints (the requirement of ligand atoms to occupy a spatial region in the binding site), H-bond/Metal constraints (the requirement for a ligand to make a H-bond or metal interaction with a functional group on the receptor), and Hydrophobic constraints (same as positional but limited to hydrophobic atoms in the ligand). At the ligand docking stage it is possible to use Core constraints to constrain a predefined pattern of a ligand to a reference position, and Torsional constraints (available from Suite 2010 on) to constrain the values that a ligand torsion can adopt.

Keywords: Glide, constraints, Maestro

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