Abstract | 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.