Abstract
In the past few years, NMR has been extensively utilized as a screening tool for drug discovery using various types of compound libraries. The designs of NMR specific chemical libraries that utilize a fragment-based approach based on drug-like characteristics have been previously reported. In this article, a new type of compound library will be described that focuses on aiding in the functional annotation of novel proteins that have been identified from various ongoing genomics efforts. The NMR functional chemical library is comprised of small molecules with known biological activity such as: co-factors, inhibitors, metabolites and substrates. This functional library was developed through an extensive manual effort of mining several databases based on known ligand interactions with protein systems. In order to increase the efficiency of screening the NMR functional library, the compounds are screened as mixtures of 3-4 compounds that avoids the need to deconvolute positive hits by maintaining a unique NMR resonance and function for each compound in the mixture. The functional library has been used in the identification of general biological function of hypothetical proteins identified from the Protein Structure Initiative.
Keywords: chemical library design, NMR functional library, initiative, protein structure, protein-ligand binding, FAST-NMR, NMR high-throughput screen
Combinatorial Chemistry & High Throughput Screening
Title: Design and Characterization of a Functional Library for NMR Screening Against Novel Protein Targets
Volume: 9 Issue: 7
Author(s): Robert Powers, Katherine Germer and Kelly A. Mercier
Affiliation:
Keywords: chemical library design, NMR functional library, initiative, protein structure, protein-ligand binding, FAST-NMR, NMR high-throughput screen
Abstract: In the past few years, NMR has been extensively utilized as a screening tool for drug discovery using various types of compound libraries. The designs of NMR specific chemical libraries that utilize a fragment-based approach based on drug-like characteristics have been previously reported. In this article, a new type of compound library will be described that focuses on aiding in the functional annotation of novel proteins that have been identified from various ongoing genomics efforts. The NMR functional chemical library is comprised of small molecules with known biological activity such as: co-factors, inhibitors, metabolites and substrates. This functional library was developed through an extensive manual effort of mining several databases based on known ligand interactions with protein systems. In order to increase the efficiency of screening the NMR functional library, the compounds are screened as mixtures of 3-4 compounds that avoids the need to deconvolute positive hits by maintaining a unique NMR resonance and function for each compound in the mixture. The functional library has been used in the identification of general biological function of hypothetical proteins identified from the Protein Structure Initiative.
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Cite this article as:
Powers Robert, Germer Katherine and Mercier A. Kelly, Design and Characterization of a Functional Library for NMR Screening Against Novel Protein Targets, Combinatorial Chemistry & High Throughput Screening 2006; 9 (7) . https://dx.doi.org/10.2174/138620706777935342
DOI https://dx.doi.org/10.2174/138620706777935342 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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