Information Infrastructure / Natural Product Cheminformatics
The INF project supports the web-based sharing and exchange of data, models and expertise across the ChemBioSys consortium to foster collaboration amongst the project partners and the wider research community. Experimental data, i.e. raw data and metadata as well as pre-processed data, will be curated, stored and maintained according to the FAIR data principles within INF. The INF project will continue to maintain the ChemBioSys SEEK data platform, available at data.chembiosys.de. Particular attention will be addressed to data reusability, therefore a continuous metadata curation is planned.
Our COCONUT database of open natural products is now the largest open database of natural products (NP) available worldwide. The project has received considerable attention and has attracted follow-up projects, such as the LOTUS initiative an watermelon database. The technical aspects of COCONUT will continue to be developed, including improving the web interface and establishing a submission system for verified users to integrate new NPs and suggest changes to the metadata of existing ones. Our curation and workflow unification efforts for natural products will also continue. As a result, NP annotation will become more accurate, including restoring and predicting links between NP structures and their producing species, as well as confirming the relevant documentation linked to them. We will integrate the chemical mediators discovered and published in ChemBioSys, particularly in projects which produce natural product data.
For ChemBioSys, COCONUT serves as a hypothesis generator and a dereplication database for natural products that have been discovered as chemical mediators within the consortium and strengthens the links to the international NP research community.
Dr. Kohulan Rajan
Cheminformatics and Computational Metabolomics
Institute of Inorganic and Analytical Chemistry, Friedrich-Schiller-Universität Jena