Mining the ChEMBL database: an efficient chemoinformatics workflow for assembling an ion channel-focused screening library

挖掘 ChEMBL 数据库:一种高效的化学信息学工作流程,用于构建以离子通道为中心的筛选库

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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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