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

N. Yi Mok; Ruth Brenk

doi:10.1021/ci200260t

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

N. Yi Mok
, Ruth Brenk

Research output: Contribution to journal › Article › peer-review

50 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	2449-2454
Number of pages	6
Journal	Journal of Chemical Information and Modeling
Volume	51
Issue number	10
DOIs	https://doi.org/10.1021/ci200260t
Publication status	Published - Oct 2011

Keywords

DRUG DISCOVERY
INHIBITORS
TARGETS
DESIGN

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10.1021/ci200260t

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abstract = "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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KW - DRUG DISCOVERY

KW - INHIBITORS

KW - TARGETS

KW - DESIGN

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

Abstract

Keywords

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