title: Molecular Networking As a Drug Discovery, Drug Metabolism, and Precision Medicine Strategy.
abstract: 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.
authors.affiliation: Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA.
authors.forename: Robert A
authors.initials: RA
authors.lastname: Quinn
authors.affiliation: Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA.
authors.forename: Louis-Felix
authors.initials: LF
authors.lastname: Nothias
authors.affiliation: Sirenas, San Diego, CA, USA.
authors.forename: Oliver
authors.initials: O
authors.lastname: Vining
authors.affiliation: Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA.
authors.forename: Michael
authors.initials: M
authors.lastname: Meehan
authors.affiliation: Sirenas, San Diego, CA, USA.
authors.forename: Eduardo
authors.initials: E
authors.lastname: Esquenazi
authors.affiliation: Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA; Departments of Pharmacology and Pediatrics, University of California, San Diego, San Diego, CA, USA. Electronic address: pdorrestein@ucsd.edu.
authors.forename: Pieter C
authors.initials: PC
authors.lastname: Dorrestein
mesh_terms: D055808:Drug Discovery; D006801:Humans; D055432:Metabolomics / Q000379:methods*; D004364:Pharmaceutical Preparations / Q000378:metabolism*; D057285:Precision Medicine; D053719:Tandem Mass Spectrometry / Q000379:methods*
chemical_list: D004364:Pharmaceutical Preparations
keywords: mass spectrometry; metabolomics; molecular networking