Related ArticlesDesign and characterization of libraries of molecular fragments for use in NMR screening against protein targets.
J Chem Inf Comput Sci. 2004 Nov-Dec;44(6):2157-66
Authors: Baurin N, Aboul-Ela F, Barril X, Davis B, Drysdale M, Dymock B, Finch H, Fromont C, Richardson C, Simmonite H, Hubbard RE
We have designed four generations of a low molecular weight fragment library for use in NMR-based screening against protein targets. The library initially contained 723 fragments which were selected manually from the Available Chemicals Directory. A series of in silico filters and property calculations were developed to automate the selection process, allowing a larger database of 1.79 M available compounds to be searched for a further 357 compounds that were added to the library. A kinase binding pharmacophore was then derived to select 174 kinase-focused fragments. Finally, an additional 61 fragments were selected to increase the number of different pharmacophores represented within the library. All of the fragments added to the library passed quality checks to ensure they were suitable for the screening protocol, with appropriate solubility, purity, chemical stability, and unambiguous NMR spectrum. The successive generations of libraries have been characterized through analysis of structural properties (molecular weight, lipophilicity, polar surface area, number of rotatable bonds, and hydrogen-bonding potential) and by analyzing their pharmacophoric complexity. These calculations have been used to compare the fragment libraries with a drug-like reference set of compounds and a set of molecules that bind to protein active sites. In addition, an analysis of the overall results of screening the library against the ATP binding site of two protein targets (HSP90 and CDK2) reveals different patterns of fragment binding, demonstrating that the approach can find selective compounds that discriminate between related binding sites.
[NMR paper] Design, expression and solid-state NMR characterization of silk-like materials constr
Design, expression and solid-state NMR characterization of silk-like materials constructed from sequences of spider silk, Samia cynthia ricini and Bombyx mori silk fibroins.
Related Articles Design, expression and solid-state NMR characterization of silk-like materials constructed from sequences of spider silk, Samia cynthia ricini and Bombyx mori silk fibroins.
J Biochem. 2005 Jun;137(6):721-9
Authors: Yang M, Asakura T
Silk has a long history of use in medicine as sutures. To address the requirements of a mechanically robust and...
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11-25-2010 08:21 PM
[NMR paper] Design, NMR characterization and activity of a 21-residue peptide fragment of bacteri
Design, NMR characterization and activity of a 21-residue peptide fragment of bacteriocin AS-48 containing its putative membrane interacting region.
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J Pept Sci. 2005 Jan;11(1):29-36
Authors: Jiménez MA, Barrachi-Saccilotto AC, Valdivia E, Maqueda M, Rico M
Bacteriocin AS-48 is a 70-residue cyclic polypeptide from Enterococcus faecalis that shows a broad antimicrobial spectrum...
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[NMR paper] The application of x-ray, NMR, and molecular modeling in the design of MMP inhibitors
The application of x-ray, NMR, and molecular modeling in the design of MMP inhibitors.
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Curr Top Med Chem. 2004;4(12):1311-27
Authors: Rush TS, Powers R
The following review discusses the successful application of X-ray, NMR, and molecular modeling in the design of potent and selective inhibitors of matrix metalloproteinases (MMPs) and TNFalpha-converting enzyme (TACE) from Wyeth. The importance of protein and ligand mobility as it impacts...
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[NMR paper] Use of 19F NMR spectroscopy to screen chemical libraries for ligands that bind to pro
Use of 19F NMR spectroscopy to screen chemical libraries for ligands that bind to proteins.
Related Articles Use of 19F NMR spectroscopy to screen chemical libraries for ligands that bind to proteins.
Org Biomol Chem. 2004 Mar 7;2(5):725-31
Authors: Tengel T, Fex T, Emtenas H, Almqvist F, Sethson I, Kihlberg J
Identification of compounds from chemical libraries that bind to macromolecules by use of NMR spectroscopy has gained increasing importance during recent years. A simple methodology based on (19)F NMR spectroscopy for the screening of...
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[NMR paper] Design, high-level expression, purification and characterization of soluble fragments
Design, high-level expression, purification and characterization of soluble fragments of the hepatitis C virus NS3 RNA helicase suitable for NMR-based drug discovery methods and mechanistic studies.
Related Articles Design, high-level expression, purification and characterization of soluble fragments of the hepatitis C virus NS3 RNA helicase suitable for NMR-based drug discovery methods and mechanistic studies.
Protein Eng. 2001 Aug;14(8):573-82
Authors: Gesell JJ, Liu D, Madison VS, Hesson T, Wang YS, Weber PC, Wyss DF
RNA helicases represent...
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11-19-2010 08:44 PM
Design and characterization of a calixarene inclusion compound for calibration of lon
Design and characterization of a calixarene inclusion compound for calibration of long-range carbon-fluorine distance measurements by solid-state NMR.
Design and characterization of a calixarene inclusion compound for calibration of long-range carbon-fluorine distance measurements by solid-state NMR.
J Magn Reson. 2010 Aug 13;
Authors: Fowler DJ, Khalifah PG, Thompson LK
An inexpensive, easily synthesized calixarene:fluorotoluene host:guest inclusion complex has been designed for optimization and calibration of solid-state NMR measurements of...
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Molecular design made to measure and the requirements - Nanotechwire.com
Molecular design made to measure and the requirements - Nanotechwire.com
<img alt="" height="1" width="1" />
Molecular design made to measure and the requirements
Nanotechwire.com
NMR spectroscopy, a specialty of the "NMR Core Facility" at the University of Constance, provides an alternative and complementation to other methods. ...
and more »
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08-23-2010 09:14 PM
Molecular Design Made to Measure - AZoNano.com
Molecular Design Made to Measure - AZoNano.com
<img alt="" height="1" width="1" />
Molecular Design Made to Measure
AZoNano.com
NMR spectroscopy, a specialty of the "NMR Core Facility" at the University of Constance, provides an alternative and complementation to other methods. ...
and more »
Read here
Design and characterization of libraries of molecular fragments for use in NMR screen
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