Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
2051329 | FEBS Letters | 2005 | 7 Pages |
Abstract
A novel chemical ontology based on chemical functional groups automatically, objectively assigned by a computer program, was developed to categorize small molecules. It has been applied to PubChem and the small molecule interaction database to demonstrate its utility as a basic pharmacophore search system. Molecules can be compared using a semantic similarity score based on functional group assignments rather than 3D shape, which succeeds in identifying small molecules known to bind a common binding site. This ontology will serve as a powerful tool for searching chemical databases and identifying key functional groups responsible for biological activities.
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Authors
Howard J. Feldman, Michel Dumontier, Susan Ling, Norbert Haider, Christopher W.V. Hogue,