title: Mining the ChEMBL database: an efficient chemoinformatics workflow for assembling an ion channel-focused screening library.
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.
authors: Drug Discovery Unit, College of Life Sciences, Sir James Black Centre, University of Dundee, Dundee DD1 5EH, UK.
authors: N Yi
authors: NY
authors: Mok
authors: Ruth
authors: R
authors: Brenk
mesh_terms: D000818:Animals; D057225:Data Mining / Q000379:methods*; D016208:Databases, Factual; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D006801:Humans; D048088:Informatics / Q000379:methods*; D016247:Information Storage and Retrieval; D007473:Ion Channels / Q000378:metabolism*; D051379:Mice; D051381:Rats; D054852:Small Molecule Libraries / Q000737:chemistry / Q000378:metabolism*
chemical_list: D007473:Ion Channels; D054852:Small Molecule Libraries