Why do I have to define some constraints in Glide during Grid generation and others during docking?

Glide is a grid-based docking engine. This means that all potential interactions in a binding site are saved on a grid which must be calculated prior to the docking. Therefore all types of constraints that are connected with the protein-ligand interaction have to be defined in this step. On the other hand, all constraints (core and torsion) that purely apply to the ligand molecules must be defined in the docking step after the grid generation.

Keywords: Glide, restraints, grid generation, constraints

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