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Salmina, E.S.* ; Haider, N.* ; Tetko, I.V.

Extended Functional Groups (EFG): An efficient set for chemical characterization and structure-activity relationship studies of chemical compounds.

Molecules 21, DOI: 10.3390/molecules21010001 (2016)
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The article describes a classification system termed "extended functional groups" (EFG), which are an extension of a set previously used by the CheckMol software, that covers in addition heterocyclic compound classes and periodic table groups. The functional groups are defined as SMARTS patterns and are available as part of the ToxAlerts tool (http://ochem.eu/alerts) of the On-line CHEmical database and Modeling (OCHEM) environment platform. The article describes the motivation and the main ideas behind this extension and demonstrates that EFG can be efficiently used to develop and interpret structure-activity relationship models.
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Publication type Article: Journal article
Document type Scientific Article
Keywords Chemical Functional Groups ; Chemoinformatics Analysis ; Data Interpretation ; Heterocyclic Compounds ; Machine Learning; Qsar Models; Descriptors; Solubility; Prediction; Inhibitors; Molecules; Chemistry; Domain
ISSN (print) / ISBN 1420-3049
e-ISSN 1420-3049
Journal Molecules
Quellenangaben Volume: 21, Issue: 1 Pages: , Article Number: , Supplement: ,
Publisher MDPI
Publishing Place Basel
Reviewing status Peer reviewed