Knowledge Base

What type of constraints can I use with Glide?

Glide has several types of constraints. Some 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), Metal-coordination constraints (the requirement for a ligand atom to be at a metal coordination site of the receptor), and excluded volumes (the requirement that ligand atoms do not occupy defined regions of space). 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 to constrain the values that a ligand torsion can adopt.

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