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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)
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
Publisher
MDPI
Publishing Place
Basel
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Institute of Structural Biology (STB)