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

N. Yi Mok | Zendy; Ruth Brenk | Zendy

Open Access

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

Author(s) -

N. Yi Mok,

Ruth Brenk

Publication year - 2011

Publication title -

journal of chemical information and modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.24

H-Index - 160

eISSN - 1549-960X

pISSN - 1549-9596

DOI - 10.1021/ci200260t

Subject(s) - chembl , cheminformatics , workflow , computer science , virtual screening , channel (broadcasting) , phenotypic screening , information retrieval , computational biology , drug discovery , database , bioinformatics , chemistry , biology , phenotype , computer network , biochemistry , gene

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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