Characterization of the Chemical Space of Known and Readily Obtainable Natural Products

Journal of Chemical Information and Modeling
Ya ChenJohannes Kirchmair

Abstract

Natural products remain one of the most productive sources of chemical inspiration for the development of new drugs. The structures of more than 250 000 natural products are available from public databases. At least 10% of these compounds are readily obtainable for experimental testing from commercial vendors and public research institutions. While the physicochemical properties of known natural products have been thoroughly studied and compared to those of drugs and other types of small molecules, the information available on the content, coverage, and relevance of individual virtual and physical natural product libraries is clearly limited. The aim of this study was the development of a detailed understanding of the coverage of chemical space by known and readily obtainable natural products and by individual natural product databases. For this purpose, we compiled comprehensive data sets of known and readily obtainable natural products from 18 virtual databases (including the Dictionary of Natural Products), nine physical libraries, and the Protein Data Bank (PDB). We also developed and employed an algorithm ("SugarBuster") for the removal of sugars and sugar-like moieties, which are generally not in the focus of interest for...Continue Reading

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Citations

Aug 21, 2019·Chemistry : a European Journal·Oleksandr O GrygorenkoDuncan B Judd
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