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Molecules 2016, 21(8), 984; doi:10.3390/molecules21080984

Native Mass Spectrometry in Fragment-Based Drug Discovery

Eskitis Institute for Drug Discovery, Griffith University, Brisbane 4111, Queensland, Australia
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Academic Editors: Raymond S. Norton and Raymond S. Norton
Received: 24 June 2016 / Revised: 14 July 2016 / Accepted: 23 July 2016 / Published: 28 July 2016
(This article belongs to the Special Issue Developments in Fragment-Based Lead Discovery)
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Abstract

The advent of native mass spectrometry (MS) in 1990 led to the development of new mass spectrometry instrumentation and methodologies for the analysis of noncovalent protein–ligand complexes. Native MS has matured to become a fast, simple, highly sensitive and automatable technique with well-established utility for fragment-based drug discovery (FBDD). Native MS has the capability to directly detect weak ligand binding to proteins, to determine stoichiometry, relative or absolute binding affinities and specificities. Native MS can be used to delineate ligand-binding sites, to elucidate mechanisms of cooperativity and to study the thermodynamics of binding. This review highlights key attributes of native MS for FBDD campaigns. View Full-Text
Keywords: native MS; fragment-based drug discovery; noncovalent interaction; protein-ligand complex; fragment-based screening; binding stoichiometry; binding specificity; binding affinity; structure-activity relationship native MS; fragment-based drug discovery; noncovalent interaction; protein-ligand complex; fragment-based screening; binding stoichiometry; binding specificity; binding affinity; structure-activity relationship
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Pedro, L.; Quinn, R.J. Native Mass Spectrometry in Fragment-Based Drug Discovery. Molecules 2016, 21, 984.

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