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CO: A chemical ontology for identification of functional groups and semantic comparison of small molecules
Author(s) -
Feldman Howard J.,
Dumontier Michel,
Ling Susan,
Haider Norbert,
Hogue Christopher W.V.
Publication year - 2005
Publication title -
febs letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.593
H-Index - 257
eISSN - 1873-3468
pISSN - 0014-5793
DOI - 10.1016/j.febslet.2005.07.039
Subject(s) - pubchem , pharmacophore , ontology , computer science , semantic similarity , categorization , chemical database , identification (biology) , small molecule , cheminformatics , information retrieval , similarity (geometry) , chemistry , artificial intelligence , computational chemistry , biology , stereochemistry , biochemistry , philosophy , botany , organic chemistry , epistemology , image (mathematics)
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.