期刊
JOURNAL OF BIOMOLECULAR SCREENING
卷 19, 期 5, 页码 782-790出版社
SAGE PUBLICATIONS INC
DOI: 10.1177/1087057114523068
关键词
chemoinformatics; database and data management; phenotypic drug discovery; pharmacology: ligand binding; receptor binding; statistical analyses
资金
- GlaxoSmithKline RD
Small-molecule screens are an integral part of drug discovery. Public domain data in PubChem alone represent more than 158 million measurements, 1.2 million molecules, and 4300 assays. We conducted a global analysis of these data, building a network of assays and connecting the assays if they shared nonpromiscuous active molecules. This network spans both phenotypic and target-based screens, recapitulates known biology, and identifies new polypharmacology. Phenotypic screens are extremely important for drug discovery, contributing to the discovery of a large proportion of new drugs. Connections between phenotypic and biochemical, target-based screens can suggest strategies for repurposing both small-molecule and biologic drugs. For example, a screen for molecules that prevent cell death from a mutated version of superoxide-dismutase is linked with ALOX15. This connection suggests a therapeutic role for ALOX15 inhibitors in amyotrophic lateral sclerosis. An interactive version of the network is available online (http://swami.wustl.edu/flow/assay_network.html).
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