ArticleJournal of cheminformatics2017
An algorithm to identify functional groups in organic molecules.
Article in Journal of cheminformatics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 53 papers.
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Who cites it
53 citing papers in PubMed.
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- ANNalog: generation of MedChem-similar molecules.Journal of cheminformatics · 2026Article
- Compressing Chemistry Reveals Functional Groups.Journal of chemical information and modeling · 2026Article
- A comprehensive evaluation of advanced methods for identifying structural alerts using extensive toxicity data.Journal of cheminformatics · 2026Article
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Authors and funding
1 author.
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Abstract
backgroundThe 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.
resultsAn 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.
conclusionsA 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 .
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