The Royal Society of Chemistry has been working on a number of the informatics challenges associated with the hosting and searching of natural product structures and related data. In particular we have been investigating the possibility of using available data to assist in structure verification (i.e. dereplication) as well as in the structure elucidation of novel natural products. RSC provides access to a carefully curated dataset of Marine Natural Products hosted in the Marinlit commercial database. We also provide free-access natural product data in the ChemSpider database aggregated from community resources and users and segregated from the entire collection of over 30 million chemicals. This presentation will provide an overview of the natural product data accessible via RSC systems and the benefits of moving to a web-based delivery system for Marinlit. The ability to perform structure identification using interrogation of spectral features will be examined as well as the benefits of integrating the ChemSpider data into a computer-assisted structure elucidation system, ACD/Structure Elucidator.

Applications of cheminformatics to the diverse world of natural products

250th National Meeting (2015)

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