Understanding nuclear receptors using computational methods

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


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.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Review

MeSH terms

  • Computational Biology / methods*
  • Drug Evaluation, Preclinical / methods*
  • Evolution, Molecular
  • Humans
  • Ligands
  • Models, Biological
  • Models, Molecular
  • Protein Binding / drug effects
  • Receptors, Cytoplasmic and Nuclear / drug effects*
  • Receptors, Cytoplasmic and Nuclear / physiology*
  • Xenobiotics / pharmacology*


  • Ligands
  • Receptors, Cytoplasmic and Nuclear
  • Xenobiotics