Journal
DRUG DISCOVERY TODAY
Volume 14, Issue 9-10, Pages 486-494Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.drudis.2009.03.003
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Funding
- USEPA [R 832721-010]
- Defense Threat Reduction Agency [HDTRA-BB07TAS020]
- National Institute of General Medical Sciences [NIH-GM081394]
- [NIH K08-GM074238]
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [K08GM074238, R21GM081394] Funding Source: NIH RePORTER
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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.
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