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Molecules 2018, 23(2), 233; https://doi.org/10.3390/molecules23020233

NMR-Fragment Based Virtual Screening: A Brief Overview

Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 8410501, Israel
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Received: 22 November 2017 / Revised: 12 December 2017 / Accepted: 12 December 2017 / Published: 25 January 2018
(This article belongs to the Special Issue Recent Advances in Biomolecular NMR Spectroscopy)
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Abstract

Fragment-based drug discovery (FBDD) using NMR has become a central approach over the last twenty years for development of small molecule inhibitors against biological macromolecules, to control a variety of cellular processes. Yet, several considerations should be taken into account for obtaining a therapeutically relevant agent. In this review, we aim to list the considerations that make NMR fragment screening a successful process for yielding potent inhibitors. Factors that may govern the competence of NMR in fragment based drug discovery are discussed, as well as later steps that involve optimization of hits obtained by NMR-FBDD. View Full-Text
Keywords: fragment-based drug discovery; nuclear magnetic resonance; fragment based virtual screening fragment-based drug discovery; nuclear magnetic resonance; fragment based virtual screening
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Singh, M.; Tam, B.; Akabayov, B. NMR-Fragment Based Virtual Screening: A Brief Overview. Molecules 2018, 23, 233.

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