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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)
Verlagsversion DOI PMC
Open Access Gold
Creative Commons Lizenzvertrag
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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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Korrespondenzautor
Schlagwörter 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
Zeitschrift Molecules
Quellenangaben Band: 21, Heft: 1 Seiten: , Artikelnummer: , Supplement: ,
Verlag MDPI
Verlagsort Basel
Nichtpatentliteratur Publikationen
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)