Titel
Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
Autor*in
Elena Salmina
Institute for Organic Chemistry, Technical University Bergakademie Freiberg
Igor Tetko
Institute of Structural Biology, Helmholtz Zentrum München
Abstract
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 (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.
Stichwort
chemical functional groupsheterocyclic compoundschemoinformatics analysismachine learningdata interpretation
Objekt-Typ
Sprache
Englisch [eng]
Persistent identifier
Erschienen in
Titel
Molecules
Band
21
Ausgabe
1
Seitenanfang
1
Publication
MDPI AG
Erscheinungsdatum
2015
Zugänglichkeit
Rechte
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