Ertl, Peter (2017) An algorithm to identify functional groups in organic molecules. Journal of cheminformatics, 9 (1). p. 36. ISSN 1758-2946

Abstract

The concept of functional groups forms a basis of organic chemistry, medicinal chemistry, toxicity assessment, spectroscopy and also chemical nomenclature. All current software systems to identify functional groups are based on a predefined list of substructures. We are not aware of any program that can identify all functional groups in a molecule automatically. The algorithm presented in this article is an attempt to solve this scientific challenge.An algorithm to identify functional groups in a molecule based on iterative marching through its atoms is described. The procedure is illustrated by extracting functional groups from the bioactive portion of the ChEMBL database, resulting in identification of 3080 unique functional groups.A new algorithm to identify all functional groups in organic molecules is presented. The algorithm is relatively simple and full details with examples are provided, therefore implementation in any cheminformatics toolkit should be relatively easy. The new method allows the analysis of functional groups in large chemical databases in a way that was not possible using previous approaches. Graphical abstract .

Item Type:	Article
Date Deposited:	14 Dec 2021 00:45
Last Modified:	14 Dec 2021 00:45
URI:	https://oak.novartis.com/id/eprint/31757