Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library

[Image: see text] The ChEMBL database was mined to efficiently assemble an ion channel-focused screening library. The compiled library consists of 3241 compounds representing 123 templates across nine ion channel categories. Compounds in the screening library are annotated with their respective ion...

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Autores principales: Mok, N. Yi, Brenk, Ruth
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2011
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200031/
https://www.ncbi.nlm.nih.gov/pubmed/21978256
http://dx.doi.org/10.1021/ci200260t
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author Mok, N. Yi
Brenk, Ruth
author_facet Mok, N. Yi
Brenk, Ruth
author_sort Mok, N. Yi
collection PubMed
description [Image: see text] The ChEMBL database was mined to efficiently assemble an ion channel-focused screening library. The compiled library consists of 3241 compounds representing 123 templates across nine ion channel categories. Compounds in the screening library are annotated with their respective ion channel category to facilitate back-tracing of prospective molecular targets from phenotypic screening results. The established workflow is adaptable to the construction of focused screening libraries for other therapeutic target classes with diverse recognition motifs.
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spelling pubmed-32000312011-10-24 Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library Mok, N. Yi Brenk, Ruth J Chem Inf Model [Image: see text] The ChEMBL database was mined to efficiently assemble an ion channel-focused screening library. The compiled library consists of 3241 compounds representing 123 templates across nine ion channel categories. Compounds in the screening library are annotated with their respective ion channel category to facilitate back-tracing of prospective molecular targets from phenotypic screening results. The established workflow is adaptable to the construction of focused screening libraries for other therapeutic target classes with diverse recognition motifs. American Chemical Society 2011-10-06 2011-10-24 /pmc/articles/PMC3200031/ /pubmed/21978256 http://dx.doi.org/10.1021/ci200260t Text en Copyright © 2011 American Chemical Society http://pubs.acs.org This is an open-access article distributed under the ACS AuthorChoice Terms & Conditions. Any use of this article, must conform to the terms of that license which are available at http://pubs.acs.org.
spellingShingle Mok, N. Yi
Brenk, Ruth
Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library
title Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library
title_full Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library
title_fullStr Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library
title_full_unstemmed Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library
title_short Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library
title_sort mining the chembl database: an efficient chemoinformatics workflow for assembling an ion channel-focused screening library
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200031/
https://www.ncbi.nlm.nih.gov/pubmed/21978256
http://dx.doi.org/10.1021/ci200260t
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