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Annu Rev Pharmacol Toxicol. 2012;52:361-79. doi: 10.1146/annurev-pharmtox-010611-134630. Epub 2011 Oct 17.

Novel computational approaches to polypharmacology as a means to define responses to individual drugs.

Author information

  • 1Department of Computer Science, Hunter College, The City University of New York, New York, New York 10065, USA. lei.xie@hunter.cuny.edu

Abstract

Polypharmacology, which focuses on designing therapeutics to target multiple receptors, has emerged as a new paradigm in drug discovery. Polypharmacological effects are an attribute of most, if not all, drug molecules. The efficacy and toxicity of drugs, whether designed as single- or multitarget therapeutics, result from complex interactions between pharmacodynamic, pharmacokinetic, genetic, epigenetic, and environmental factors. Ultimately, to predict a drug response phenotype, it is necessary to understand the change in information flow through cellular networks resulting from dynamic drug-target interactions and the impact that this has on the complete biological system. Although such is a future objective, we review recent progress and challenges in computational techniques that enable the prediction and analysis of in vitro and in vivo drug-response phenotypes.

PMID:
22017683
[PubMed - indexed for MEDLINE]
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