Recent years have seen a welcome explosion in the availability of open data in the chemistry domain. With this information explosion, however, it becomes harder to retrieve relevant results from the available information and organise those results towards answering specific scientific questions. Classification is essential for effective browsing and visualisation and for discovering underlying chemical-biological mechanisms. The ChEBI chemical ontology provides a structure-based and an activity-based classification for chemicals in biological contexts. This chemical ontology has been applied to annotation of chemicals in biological contexts and for diverse tasks of chemical discovery including metabolic network gap prediction. However, ChEBI's growth is limited to the throughput of manual annotation.  We will describe tools that we are developing to address this challenge that integrate cheminformatics and Semantic Web technology in order to extend the ChEBI chemical classification to a wide range of chemical data on the Semantic Web.

Chemical classification for the Semantic Web

244th National Meeting (2012)

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