Ertl, Peter and Schuhmann, Tim (2019) A Systematic Cheminformatics Analysis of Functional Groups Occurring in Natural Products. Journal of natural products, 82 (5). pp. 1258-1263. ISSN 1520-6025

Abstract

The two most striking features that discriminate natural products from synthetic molecules are their characteristic scaffolds and unique functional groups (FGs). In this study we systematically investigate the distribution of FGs in natural products from a cheminformatics perspective by comparing FG frequencies in natural products with those found in average synthetic molecules. We thereby aim for the identification of FGs that are characteristic for molecules produced by living organisms. In our analysis we also include information about the natural origins of the structures investigated, allowing us to link the occurrence of specific FGs to the individual producing species. Our findings have the potential for being applied in a medicinal chemistry context concerning the synthesis of natural product-like libraries and natural product-inspired fragment collections. The results may be used also to support compound derivatization strategies and the design of "non-natural" natural products.

Item Type:	Article
Keywords:	Biological Products Cheminformatics Combinatorial Chemistry Techniques Computational Biology Molecular Structure Structure-Activity Relationship
Date Deposited:	14 Dec 2021 00:45
Last Modified:	14 Dec 2021 00:45
URI:	https://oak.novartis.com/id/eprint/38489