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Drug Discov Today. 2009 May;14(9-10):486-94. doi: 10.1016/j.drudis.2009.03.003. Epub 2009 Mar 11.

Understanding nuclear receptors using computational methods.

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1
Department of Pharmacology, Robert Wood Johnson Medical School, University of Medicine & Dentistry of New Jersey, Piscataway, NJ 08854, USA.

Abstract

Nuclear receptors (NRs) are important targets for therapeutic drugs. NRs regulate transcriptional activities through binding to ligands and interacting with several regulating proteins. Computational methods can provide insights into essential ligand-receptor and protein-protein interactions. These in turn have facilitated the discovery of novel agonists and antagonists with high affinity and specificity as well as have aided in the prediction of toxic side effects of drugs by identifying possible off-target interactions. Here, we review the application of computational methods toward several clinically important NRs (with special emphasis on PXR) and discuss their use for screening and predicting the toxic side effects of xenobiotics.

PMID:
19429508
PMCID:
PMC2846174
DOI:
10.1016/j.drudis.2009.03.003
[Indexed for MEDLINE]
Free PMC Article
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