藥物代謝可產生代謝物，這些代謝物與母體藥物具有不同的物理化學和藥理學性質，因此分別研究這兩個藥物的安全性和有效性是有重要意義的。為了減少由於候選藥物的代謝性質造成的昂貴的臨床階段失敗的危險，有必要使用有效和可靠的方法來預測藥物的體外代謝，insilico模擬以及體內代謝情況。發表於《自然評論:藥物發現》(Nature reviews. Drug discovery)2015年6月的一篇評論文章，提供了研究藥物代謝的實驗和計算方法的綜述，對這些方法的範圍和局限性進行說明，並闡述了使用最優方法的策略，需要集合多種方法，預測藥物代謝。

原文摘要：

Predicting drug metabolism: experiment and/or computation?

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 investigatingdrug metabolism. We highlight the scope and limitations of these methods, and indicate strategies to harvest the synergies that result from combining measurement and prediction ofdrug metabolism.