We will furthermore lay the foundation for a natural products database interfaced with global chemical repositories. A few hundred thousand natural products structures are now freely available in public databases but distributed across smaller resources and often of dubious provenance and quality. Here we aim to build a portable, lightweight web database platform based on open source software, open data and open standards to a) hold a basis of trustworthy data on known natural products structures and b) serve as repository for compounds identified within the consortium. Data about natural products (NP) will include its chemical structure, names, identifiers, spectral information, organisms and organism parts where this NP was isolated from, as well as potentially gene cluster information about the biosynthesis.

In a third component, INF will perform research into a holistic system for computer-assisted structure elucidation (CASE) and dereplication of metabolites. On the basis of our work on data sharing and metabolite databases sketched above, this workflow-based CASE system generates candidate structures for novel unknown compounds based on a combination of cheminformatics methods combining spectral data interpretation and computational structure generators.

http://data.chembiosys.de