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

• DOI: 10.1021/ci200260t
• Publication Date: 2011-10-06T16:41:41Z
• Authors: N. Yi Mok; Ruth Brenk
• Keywords: chEMBL; Cheminformatics; Phenotypic screening

The ChEMBL database was mined to efficiently assemble an ion channel-focused screening library. compiled library consists of 3241 compounds representing 123 templates across nine channel categories. Compounds in the are annotated with their respective category facilitate back-tracing prospective molecular targets from phenotypic results. established workflow is adaptable construction focused libraries for other therapeutic target classes diverse recognition motifs.