Fragment-based drug discovery is a powerful approach in drug discovery, applicable to a wide range of targets. This method enables the discovery of potent compounds that can modulate target functions, starting from fragment compounds that bind weakly to the targets. While biochemical, biophysical, and cell-based assays are commonly used to identify fragments, ^(19)F-NMR spectroscopy has emerged as a powerful tool for exploring interactions between biomolecules and ligands. Because fluorine atoms...
[NMR paper] Determination of Ligand-Binding Affinity (Kd) Using Transverse Relaxation Rate (R2) in the Ligand-Observed 1H NMR Experiment and Applications to Fragment-Based Drug Discovery
Determination of Ligand-Binding Affinity (Kd) Using Transverse Relaxation Rate (R2) in the Ligand-Observed 1H NMR Experiment and Applications to Fragment-Based Drug Discovery
High hit rates from initial ligand-observed NMR screening can make it challenging to prioritize which hits to follow up, especially in cases where there are no available crystal structures of these hits bound to the target proteins or other strategies to provide affinity ranking. Here, we report a reproducible, accurate, and versatile quantitative ligand-observed NMR assay, which can determine K(d) values of fragments...
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[NMR paper] (19)F NMR viewed through two different lenses: ligand-observed and protein-observed (19)F NMR applications for fragment-based drug discovery
(19)F NMR viewed through two different lenses: ligand-observed and protein-observed (19)F NMR applications for fragment-based drug discovery
^(19)F NMR has emerged as a powerful tool in drug discovery, particularly in fragment-based screens. The favorable magnetic resonance properties of the fluorine-19 nucleus, the general absence of fluorine in biological settings, and its ready incorporation into both small molecules and biopolymers, has enabled multiple applications of ^(19)F NMR using labeled small molecules and proteins in biophysical, biochemical, and cellular experiments. This...
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[NMR paper] Applications of (19)F-NMR in Fragment-Based Drug Discovery.
Applications of (19)F-NMR in Fragment-Based Drug Discovery.
Related Articles Applications of (19)F-NMR in Fragment-Based Drug Discovery.
Molecules. 2016;21(7)
Authors: Norton RS, Leung EW, Chandrashekaran IR, MacRaild CA
Abstract
(19)F-NMR has proved to be a valuable tool in fragment-based drug discovery. Its applications include screening libraries of fluorinated fragments, assessing competition among elaborated fragments and identifying the binding poses of promising hits. By observing fluorine in both the ligand and the...
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Fragment-Based Drug Discovery Market Segment Forecasts up to 2020 ... - CMO
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Fragment-Based Drug Discovery Market Segment Forecasts up to 2020 ...
CMO
Nuclear magnetic resonance spectroscopy is also used by many companies such as Evotech AG is using NMR spectroscopy for screening purposes of MK2 ligand because NMR proves out to be more efficient in observing resonances of protein directly.
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Fragment-Based Drug Discovery Market Segment Forecasts up to 2020 ... - CMO
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07-02-2015 02:59 AM
[NMR paper] Fragment-based drug discovery using NMR spectroscopy.
Fragment-based drug discovery using NMR spectroscopy.
Related Articles Fragment-based drug discovery using NMR spectroscopy.
J Biomol NMR. 2013 May 18;
Authors: Harner MJ, Frank AO, Fesik SW
Abstract
Nuclear magnetic resonance (NMR) spectroscopy has evolved into a powerful tool for fragment-based drug discovery over the last two decades. While NMR has been traditionally used to elucidate the three-dimensional structures and dynamics of biomacromolecules and their interactions, it can also be a very valuable tool for the reliable...
NMR Screening and Hit Validation in Fragment Based Drug Discovery.
NMR Screening and Hit Validation in Fragment Based Drug Discovery.
Related Articles NMR Screening and Hit Validation in Fragment Based Drug Discovery.
Curr Top Med Chem. 2010 Sep 2;
Authors: Campos-Olivas R
Over the past three decades nuclear magnetic resonance spectroscopy has been developed into a mature technique for the characterization of interactions of small molecule ligands with their corresponding protein and nucleic acid receptors. In fact, a significant number of industrial and academic laboratories employ NMR for screening small...
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[BMNRC community] NMR-based screening: a powerful tool in fragment-based drug discovery
NMR-based screening: a powerful tool in fragment-based drug discovery
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Perspectives on Applications of (19)F-NMR in Fragment-Based Drug Discovery
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