[NMR paper] An NMR-Guided Screening Method for Selective Fragment Docking and Synthesis of a Warhead Inhibitor.
An NMR-Guided Screening Method for Selective Fragment Docking and Synthesis of a Warhead Inhibitor.
Related Articles An NMR-Guided Screening Method for Selective Fragment Docking and Synthesis of a Warhead Inhibitor.
Molecules. 2016;21(7)
Authors: Khattri RB, Morris DL, Davis CM, Bilinovich SM, Caras AJ, Panzner MJ, Debord MA, Leeper TC
Abstract
Selective hits for the glutaredoxin ortholog of Brucella melitensis are determined using STD NMR and verified by trNOE and (15)N-HSQC titration. The most promising hit, RK207, was...
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07-22-2016 01:34 AM
[NMR paper] High-Throughput Screening (HTS) by NMR Guided Identification of Novel Agents Targeting the Protein Docking Domain of YopH.
High-Throughput Screening (HTS) by NMR Guided Identification of Novel Agents Targeting the Protein Docking Domain of YopH.
High-Throughput Screening (HTS) by NMR Guided Identification of Novel Agents Targeting the Protein Docking Domain of YopH.
ChemMedChem. 2015 Nov 23;
Authors: Bottini A, Wu B, Barile E, De SK, Leone M, Pellecchia M
Abstract
Recently we described a novel approach, named high-throughput screening (HTS) by NMR that allows the identification, from large combinatorial peptide libraries, of potent and selective...
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11-26-2015 12:13 AM
Proteinâ??ligand structure guided by backbone and side-chain proton chemical shift perturbations
Proteinâ??ligand structure guided by backbone and side-chain proton chemical shift perturbations
Abstract
The fragment-based drug design approach consists of screening libraries of fragment-like ligands, to identify hits that typically bind the protein target with weak affinity ( \(100\,\upmu \hbox {M}\) â??5Â*mM). The determination of the proteinâ??fragment complex 3D structure constitutes a crucial step for uncovering the key interactions responsible for...
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09-26-2014 01:03 PM
[NMR paper] Structure optimization of 2-benzamidobenzoic acids as PqsD inhibitors for Pseudomonas aeruginosa infections and elucidation of binding mode by SPR, STD NMR, and molecular docking.
Structure optimization of 2-benzamidobenzoic acids as PqsD inhibitors for Pseudomonas aeruginosa infections and elucidation of binding mode by SPR, STD NMR, and molecular docking.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles Structure optimization of 2-benzamidobenzoic acids as PqsD inhibitors for Pseudomonas aeruginosa infections and elucidation of binding mode by SPR, STD NMR, and molecular docking.
J Med Chem. 2013 Aug 8;56(15):6146-55
Authors: Weidel E, de Jong JC, Brengel...
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11-12-2013 03:52 PM
[NMR paper] Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring.
Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring.
Related Articles Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring.
J Am Chem Soc. 2013 Apr 8;
Authors: Skjærven L, Codutti L, Angelini A, Grimaldi M, Latek D, Monecke P, Dreyer MK, Carlomagno T
Abstract
A key component to success in structure-based drug design is reliable information on protein-ligand interactions. Recent development in NMR techniques has accelerated this process by overcoming some of...
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04-10-2013 07:21 PM
Accounting for Conformational Variability in Protein–Ligand Docking with NMR-Guided Rescoring
Accounting for Conformational Variability in Protein–Ligand Docking with NMR-Guided Rescoring
Lars Skjærven, Luca Codutti, Andrea Angelini, Manuela Grimaldi, Dorota Latek, Peter Monecke, Matthias K. Dreyer and Teresa Carlomagno
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja4007468/aop/images/medium/ja-2013-007468_0009.gif
Journal of the American Chemical Society
DOI: 10.1021/ja4007468
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/jacsat/~4/39zhOcXGgnI
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04-09-2013 06:22 AM
[NMR paper] Monitoring Binding of HIV-1 Capsid Assembly Inhibitors Using (19) F Ligand-and (15) N Protein-Based NMR and X-ray Crystallography: Early Hit Validation of a Benzodiazepine Series.
Monitoring Binding of HIV-1 Capsid Assembly Inhibitors Using (19) F Ligand-and (15) N Protein-Based NMR and X-ray Crystallography: Early Hit Validation of a Benzodiazepine Series.
Related Articles Monitoring Binding of HIV-1 Capsid Assembly Inhibitors Using (19) F Ligand-and (15) N Protein-Based NMR and X-ray Crystallography: Early Hit Validation of a Benzodiazepine Series.
ChemMedChem. 2013 Feb 10;
Authors: Goudreau N, Coulombe R, Faucher AM, Grand-Maître C, Lacoste JE, Lemke CT, Malenfant E, Bousquet Y, Fader L, Simoneau B, Mercier JF, Titolo S, Mason SW
...
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02-13-2013 12:47 PM
Protein-ligand docking guided by ligand pharmacophore-mapping experiment by NMR.
Protein-ligand docking guided by ligand pharmacophore-mapping experiment by NMR.
Protein-ligand docking guided by ligand pharmacophore-mapping experiment by NMR.
J Mol Graph Model. 2011 Sep 3;
Authors: Fukunishi Y, Mizukoshi Y, Takeuchi K, Shimada I, Takahashi H, Nakamura H
Abstract
We developed a new protein-ligand docking calculation method using experimental NMR data. Recently, we proposed a novel ligand epitope-mapping experiment, which utilizes the difference between the longitudinal relaxation rates of ligand protons with and...
High-ConfidenceProtein–Ligand Complex Modelingby NMR-Guided Docking Enables Early Hit Optimization
Linear Mode
