Chemical Ontologies for Life Sciences
We have developed a chemical structure based chemical ontology that allows to automatically annotate compounds with their chemical classes in databases or text documents. Thus, one may now retrieve compounds that are e.g. steroids, without the need to know the different substructures of compounds in the steroid class. In connection with pharmacological effects ontologies it is also possible to query structure-activity relationships or other properties from large document collections. The chemical ontology has been built using a new, dedicated chemical ontology editor SODIAC, which is tightly integrated with ChemAxon's software tools and has been released in 2012.