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NMR-Fragment Based Virtual Screening: A Brief Overview

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...

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Detalles Bibliográficos
Autores principales: Singh, Meenakshi, Tam, Benjamin, Akabayov, Barak
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017141/
https://www.ncbi.nlm.nih.gov/pubmed/29370102
http://dx.doi.org/10.3390/molecules23020233
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author Singh, Meenakshi
Tam, Benjamin
Akabayov, Barak
author_facet Singh, Meenakshi
Tam, Benjamin
Akabayov, Barak
author_sort Singh, Meenakshi
collection PubMed
description 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.
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spelling pubmed-60171412018-11-13 NMR-Fragment Based Virtual Screening: A Brief Overview Singh, Meenakshi Tam, Benjamin Akabayov, Barak Molecules Review 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. MDPI 2018-01-25 /pmc/articles/PMC6017141/ /pubmed/29370102 http://dx.doi.org/10.3390/molecules23020233 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Singh, Meenakshi
Tam, Benjamin
Akabayov, Barak
NMR-Fragment Based Virtual Screening: A Brief Overview
title NMR-Fragment Based Virtual Screening: A Brief Overview
title_full NMR-Fragment Based Virtual Screening: A Brief Overview
title_fullStr NMR-Fragment Based Virtual Screening: A Brief Overview
title_full_unstemmed NMR-Fragment Based Virtual Screening: A Brief Overview
title_short NMR-Fragment Based Virtual Screening: A Brief Overview
title_sort nmr-fragment based virtual screening: a brief overview
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017141/
https://www.ncbi.nlm.nih.gov/pubmed/29370102
http://dx.doi.org/10.3390/molecules23020233
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