[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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07-20-2023 06:33 AM
[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] Combined Protein- and Ligand-Observed NMR Workflow to Screen Fragment Cocktails against Multiple Proteins: A Case Study Using Bromodomains.
Combined Protein- and Ligand-Observed NMR Workflow to Screen Fragment Cocktails against Multiple Proteins: A Case Study Using Bromodomains.
Related Articles Combined Protein- and Ligand-Observed NMR Workflow to Screen Fragment Cocktails against Multiple Proteins: A Case Study Using Bromodomains.
Molecules. 2020 Aug 29;25(17):
Authors: Johnson JA, Olson NM, Tooker MJ, Bur SK, Pomerantz WCK
Abstract
As fragment-based drug discovery has become mainstream, there has been an increase in various screening methodologies....
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09-13-2020 09:18 AM
[NMR paper] Fast and Efficient Fragment-Based Lead Generation by Fully Automated Processing and Analysis of Ligand-Observed NMR Binding Data.
Fast and Efficient Fragment-Based Lead Generation by Fully Automated Processing and Analysis of Ligand-Observed NMR Binding Data.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles Fast and Efficient Fragment-Based Lead Generation by Fully Automated Processing and Analysis of Ligand-Observed NMR Binding Data.
J Med Chem. 2016 Apr 14;59(7):3303-10
Authors: Peng C, Frommlet A, Perez M, Cobas C, Blechschmidt A, Dominguez S, Lingel A
Abstract
NMR...
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09-28-2016 06:22 PM
[NMR paper] Protein-Observed Fluorine NMR is a Complementary Ligand Discovery Method to 1H CPMG Ligand-Observed NMR.
Protein-Observed Fluorine NMR is a Complementary Ligand Discovery Method to 1H CPMG Ligand-Observed NMR.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles Protein-Observed Fluorine NMR is a Complementary Ligand Discovery Method to 1H CPMG Ligand-Observed NMR.
ACS Chem Biol. 2016 Sep 14;
Authors: Urick AK, Calle Jiménez LP, Espinosa JF, Hu H, Pomerantz WC
Abstract
To evaluate its potential as a ligand discovery tool, we compare a newly developed...
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09-22-2016 06:31 AM
[NMR paper] NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds.
NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.nature.com-images-lo_npg.gif Related Articles NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds.
Acta Pharmacol Sin. 2016 May 30;
Authors: Yu JL, Chen TT, Zhou C, Lian FL, Tang XL, Wen Y, Shen JK, Xu YC, Xiong B, Zhang NX
Abstract
AIM: Fragment-based lead discovery (FBLD) is a complementary approach in drug...
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05-31-2016 09:07 PM
[NMR paper] HTS by NMR of Combinatorial Libraries: A Fragment-Based Approach to Ligand Discovery.
HTS by NMR of Combinatorial Libraries: A Fragment-Based Approach to Ligand Discovery.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-cellhub.gif Related Articles HTS by NMR of Combinatorial Libraries: A Fragment-Based Approach to Ligand Discovery.
Chem Biol. 2013 Jan 24;20(1):19-33
Authors: Wu B, Zhang Z, Noberini R, Barile E, Giulianotti M, Pinilla C, Houghten RA, Pasquale EB, Pellecchia M
Abstract
Fragment-based ligand design (FBLD) approaches have become more widely used in drug discovery...
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02-03-2013 10:19 AM
[BMNRC community] NMR-based screening: a powerful tool in fragment-based drug discovery
NMR-based screening: a powerful tool in fragment-based drug discovery
http://www.rsc.org/delivery/_ArticleLinking/DisplayHTMLArticleforfree.cfm?JournalCode=AN&Year=2007&ManuscriptID=b709658p&Iss=7
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Fragment-Based Ligand Discovery Using Protein-Observed - ACS Publications
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