Department of Chemistry, University of Nebraska-Lincoln, 722 Hamilton Hall, Lincoln, NE 68588-0304, USA.
Magn Reson Chem. 2009 Dec;47 Suppl 1:S2-11. doi: 10.1002/mrc.2461.
NMR is an integral component of the drug discovery process with applications in lead discovery, validation, and optimization. NMR is routinely used for fragment-based ligand affinity screens, high-resolution protein structure determination, and rapid protein-ligand co-structure modeling. Because of this inherent versatility, NMR is currently making significant contributions in the burgeoning area of metabolomics, where NMR is successfully being used to identify biomarkers for various diseases, to analyze drug toxicity and to determine a drug's in vivo efficacy and selectivity. This review describes advances in NMR-based metabolomics and discusses some recent applications.
NMR 是药物发现过程中的一个组成部分，可应用于先导化合物的发现、验证和优化。NMR 通常用于基于片段的配体亲和力筛选、高分辨率蛋白质结构测定和快速蛋白质-配体共结构建模。由于这种固有的多功能性，NMR 目前在代谢组学这一新兴领域做出了重大贡献，成功地用于鉴定各种疾病的生物标志物，分析药物毒性，并确定药物的体内疗效和选择性。本文综述了基于 NMR 的代谢组学的进展，并讨论了一些最近的应用。
