Related ArticlesA Practical Perspective on the Roles of Solution NMR Spectroscopy in Drug Discovery.
Molecules. 2020 Jun 28;25(13):
Authors: Li Q, Kang C
Abstract
Solution nuclear magnetic resonance (NMR) spectroscopy is a powerful tool to study structures and dynamics of biomolecules under physiological conditions. As there are numerous NMR-derived methods applicable to probe protein-ligand interactions, NMR has been widely utilized in drug discovery, especially in such steps as hit identification and lead optimization. NMR is frequently used to locate ligand-binding sites on a target protein and to determine ligand binding modes. NMR spectroscopy is also a unique tool in fragment-based drug design (FBDD), as it is able to investigate target-ligand interactions with diverse binding affinities. NMR spectroscopy is able to identify fragments that bind weakly to a target, making it valuable for identifying hits targeting undruggable sites. In this review, we summarize the roles of solution NMR spectroscopy in drug discovery. We describe some methods that are used in identifying fragments, understanding the mechanism of action for a ligand, and monitoring the conformational changes of a target induced by ligand binding. A number of studies have proven that 19F-NMR is very powerful in screening fragments and detecting protein conformational changes. In-cell NMR will also play important roles in drug discovery by elucidating protein-ligand interactions in living cells.
NMR spectroscopy: the swiss army knife of drug discovery
NMR spectroscopy: the swiss army knife of drug discovery
Abstract
Nuclear magnetic resonance (NMR) spectroscopy has evolved into a powerful tool within drug discovery over the last two decades. While traditionally being used by medicinal chemists for small molecule structure elucidation, it can also be a valuable tool for the identification of small molecules that bind to drug targets, for the characterization of targetâ??ligand interactions and for hit-to-lead optimization. Here, we describe how NMR spectroscopy is integrated into the Pfizer drug...
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07-02-2020 11:18 AM
[NMR paper] Solution NMR Spectroscopy in Target-Based Drug Discovery.
Solution NMR Spectroscopy in Target-Based Drug Discovery.
Related Articles Solution NMR Spectroscopy in Target-Based Drug Discovery.
Molecules. 2017 Aug 23;22(9):
Authors: Li Y, Kang C
Abstract
Solution NMR spectroscopy is a powerful tool to study protein structures and dynamics under physiological conditions. This technique is particularly useful in target-based drug discovery projects as it provides protein-ligand binding information in solution. Accumulated studies have shown that NMR will play more and more important...
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08-25-2017 04:11 AM
[NMR paper] NMR in drug discovery: A practical guide to identification and validation of ligands interacting with biological macromolecules.
NMR in drug discovery: A practical guide to identification and validation of ligands interacting with biological macromolecules.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif NMR in drug discovery: A practical guide to identification and validation of ligands interacting with biological macromolecules.
Prog Nucl Magn Reson Spectrosc. 2016 Nov;97:82-125
Authors: Gossert AD, Jahnke W
Abstract
Protein-ligand interactions are at the heart of drug discovery...
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11-29-2016 12:57 AM
NMR in drug discovery: A practical guide to identification and validation of ligands interacting with biological macromolecules
NMR in drug discovery: A practical guide to identification and validation of ligands interacting with biological macromolecules
Publication date: November 2016
Source:Progress in Nuclear Magnetic Resonance Spectroscopy, Volume 97</br>
Author(s): Alvar D. Gossert, Wolfgang Jahnke</br>
Protein-ligand interactions are at the heart of drug discovery research. NMR spectroscopy is an excellent technology to identify and validate protein-ligand interactions. A plethora of NMR methods are available which are powerful, robust and information-rich, but also have pitfalls...
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11-19-2016 08:35 PM
[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...
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05-21-2013 02:34 PM
[NMR paper] NMR spectroscopy and protein structure determination: applications to drug discovery
NMR spectroscopy and protein structure determination: applications to drug discovery and development.
Related Articles NMR spectroscopy and protein structure determination: applications to drug discovery and development.
Curr Pharm Biotechnol. 2005 Apr;6(2):105-20
Authors: Wishart D
Recent technological advances in NMR methods and instrumentation are having a significant impact in structural biology. These innovations are also impacting pharmaceutical biotechnology as it is now possible to use NMR spectroscopy to rapidly characterize a growing...
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11-25-2010 08:21 PM
[NMR paper] Flow NMR spectroscopy in drug discovery.
Flow NMR spectroscopy in drug discovery.
Related Articles Flow NMR spectroscopy in drug discovery.
Curr Opin Drug Discov Devel. 2000 May;3(3):269-74
Authors: Stockman BJ
Flow NMR spectroscopy techniques are becoming increasingly utilized in drug discovery and development. LC-NMR has become a routine method to resolve and identify mixture components. It has broad applications in natural products biochemistry, and drug metabolism and toxicology studies. The rapid throughput of direct-injection NMR of biofluids, combinatorial chemistry samples...
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11-18-2010 09:15 PM
Application of NMR Spectroscopy in Medicinal Chemistry and Drug Discovery.
Application of NMR Spectroscopy in Medicinal Chemistry and Drug Discovery.
Related Articles Application of NMR Spectroscopy in Medicinal Chemistry and Drug Discovery.
Curr Top Med Chem. 2010 Sep 2;
Authors: Ohno A, Inomata K, Tochio H, Shirakawa M
"In-cell nuclear magnetic resonance (NMR)" is a unique method for characterization of conformation, interaction and dynamics of proteins inside living cells at atomic level. Since the method was proposed by Dötch and co-workers in 2001 , its application had been limited to bacterial cells and...
A Practical Perspective on the Roles of Solution NMR Spectroscopy in Drug Discovery.
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