Drug discovery in the age of systems biology: the rise of computational approaches for data integration

Curr Opin Biotechnol. 2012 Aug;23(4):609-16. doi: 10.1016/j.copbio.2011.11.010. Epub 2011 Dec 5.


The increased availability of large-scale open-access resources on bioactivities of small molecules has a significant impact on pharmacology facilitated mainly by computational approaches that digest the vast amounts of data. We discuss here how computational data integration enables systemic views on a drug's action and allows to tackle complex problems such as the large-scale prediction of drug targets, drug repurposing, the molecular mechanisms, cellular responses or side effects. We particularly focus on computational methods that leverage various cell-based transcriptional, proteomic and phenotypic profiles of drug response in order to gain a systemic view of drug action at the molecular, cellular and whole-organism scale.

Publication types

  • Review

MeSH terms

  • Animals
  • Computational Biology*
  • Databases, Factual
  • Drug Discovery*
  • Humans
  • Pharmaceutical Preparations / chemistry
  • Pharmacokinetics
  • Proteomics
  • Systems Biology / methods*


  • Pharmaceutical Preparations