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Use of an Induced Fit Receptor Structure in Virtual Screening
Author(s) -
Sherman Woody,
Beard Hege S.,
Farid Ramy
Publication year - 2006
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2005.00327.x
Subject(s) - virtual screening , docking (animal) , protein–ligand docking , computational biology , flexibility (engineering) , receptor , ligand (biochemistry) , drug discovery , computer science , g protein coupled receptor , chemistry , biology , biochemistry , medicine , mathematics , statistics , nursing
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.