Predicting drug metabolism: experiment and/or computation?

Nat Rev Drug Discov. 2015 Jun;14(6):387-404. doi: 10.1038/nrd4581. Epub 2015 Apr 24.


Drug metabolism can produce metabolites with physicochemical and pharmacological properties that differ substantially from those of the parent drug, and consequently has important implications for both drug safety and efficacy. To reduce the risk of costly clinical-stage attrition due to the metabolic characteristics of drug candidates, there is a need for efficient and reliable ways to predict drug metabolism in vitro, in silico and in vivo. In this Perspective, we provide an overview of the state of the art of experimental and computational approaches for investigating drug metabolism. We highlight the scope and limitations of these methods, and indicate strategies to harvest the synergies that result from combining measurement and prediction of drug metabolism.

Publication types

  • Review

MeSH terms

  • Animals
  • Computational Biology / methods
  • Computational Biology / trends*
  • Drug Design*
  • Drug Discovery / methods
  • Drug Discovery / trends*
  • Forecasting
  • Humans
  • Pharmaceutical Preparations / metabolism*


  • Pharmaceutical Preparations