Article ID: 923 - Last Modified: May 3, 2011
Can I use constraints to speed up a Glide docking run?
Yes, using constraints should speed up docking. There is some overhead to computing the constraints, but their effect is to filter out unproductive ligands and intermediate poses, so Glide has less work to do to focus in on the good constraint-satisfying poses. Glide docking can use H-bond constraints, metal constraints, positional constraints, hydrophobic constraints, torsional constraints, and core constraints. All but torsional and core constraints must be set up during Grid Generation and then explicitly enforced during Ligand Docking.
Keywords: Glide, docking, speed
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