Automated compound classification using a chemical ontology.

ABSTRACT:

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Background

Classification of chemical compounds into compound classes by using structure derived descriptors is a well-established method to aid the evaluation and abstraction of compound properties in chemical compound databases. MeSH and recently ChEBI are examples of chemical ontologies that provide a hierarchical classification of compounds into general compound classes of biological interest based on their structural as well as property or use features. In these ontologies, compounds have been assigned manually to their respective classes. However, with the ever increasing possibilities to extract new compounds from text documents using name-to-structure tools and considering the large number of compounds deposited in databases, automated and comprehensive c

SUBMITTER: Bobach C 

PROVIDER: S-EPMC3547776 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature