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

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• 作者：N. Yi Mok ; Ruth Brenk
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2011
• 出版时间：October 24, 2011
• 年：2011
• 卷：51
• 期：10
• 页码：2449-2454
• 全文大小：865K
• 年卷期：v.51,no.10(October 24, 2011)
• ISSN：1549-960X

文摘

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.