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Chem Biol Drug Des. 2006 Jan;67(1):83-4.

Use of an induced fit receptor structure in virtual screening.

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Schrödinger Inc., 120 West 45th Street, 32nd Floor, New York, NY 10036, USA.


Structured-based drug design has traditionally relied on a single receptor structure as a target for docking and screening studies. However, it has become increasingly clear that in many cases where protein flexibility is an issue, it is critical to accurately model ligand-induced receptor movement in order to obtain high enrichment factors. We present a novel protein-ligand docking method that accounts for both ligand and receptor flexibility and accurately predicts the conformation of protein-ligand binding complexes. This method can generate viable receptor ensembles that can be used in virtual database screens.

[Indexed for MEDLINE]

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