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Review
. 2016 Feb;21(2):288-98.
doi: 10.1016/j.drudis.2015.12.007. Epub 2015 Dec 29.

In silico methods to address polypharmacology: current status, applications and future perspectives

Antonio Lavecchia  1 , Carmen Cerchia  2
Affiliations
Review

In silico methods to address polypharmacology: current status, applications and future perspectives

Antonio Lavecchia et al. Drug Discov Today. 2016 Feb.

Abstract

Polypharmacology, a new paradigm in drug discovery that focuses on multi-target drugs (MTDs), has potential application for drug repurposing, the process of finding new uses for existing approved drugs, prediction of off-target toxicities and rational design of MTDs. In this scenario, computational strategies have demonstrated great potential in predicting polypharmacology and in facilitating drug repurposing. Here, we provide a comprehensive overview of various computational approaches that enable the prediction and analysis of in vitro and in vivo drug-response phenotypes and outline their potential for drug discovery. We give an outlook on the latest advances in rational design of MTDs and discuss possible future directions of algorithm development in this field.

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