Molecular Networking As a Drug Discovery, Drug Metabolism, and Precision Medicine Strategy

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• 作者：Robert A. Quinn¹ ; ⁴ ; Louis-Felix Nothias¹ ; ⁴ ; Oliver Vining² ; Michael Meehan¹ ; Eduardo Esquenazi² ; Pieter C. Dorrestein¹ ; ³ ; ^{pdorrestein@ucsd.edu}
• 关键词：molecular networking ; mass spectrometry ; metabolomics
• 刊名：Trends in Pharmacological Sciences
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：38
• 期：2
• 页码：143-154
• 全文大小：2252 K
• 卷排序：38

文摘

Molecular networking is a tandem mass spectrometry (MS/MS) data organizational approach that has been recently introduced in the drug discovery, metabolomics, and medical fields. The chemistry of molecules dictates how they will be fragmented by MS/MS in the gas phase and, therefore, two related molecules are likely to display similar fragment ion spectra. Molecular networking organizes the MS/MS data as a relational spectral network thereby mapping the chemistry that was detected in an MS/MS-based metabolomics experiment. Although the wider utility of molecular networking is just beginning to be recognized, in this review we highlight the principles behind molecular networking and its use for the discovery of therapeutic leads, monitoring drug metabolism, clinical diagnostics, and emerging applications in precision medicine.