The past few years has seen a tremendous leap forward in public compound databases. However, the exact Open nature of �public� database is not always crystal clear, on, for example, how the Open Data parts of public databases can be used, modified, and redistributed, the three corner stones of Open Science.We present an architecture where semantic web technologies, the InChI, and cheminformatics tools are used to create a Panton Principles-compliant compound database. Standards proposed in the Open PHACTS community will be use to specify links between this new resource and other databases, and to provide compound properties. All this input will be available with provenance on the origin of that data, as separate downloadable files, and using ontologies to provide explicit meaning. Using ontologies like ChEBI and CHEMINF, applications in the areas of metabolomics and toxicology will be presented.

Architecture for an open science molecular compound database

245th National Meeting (2013)

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