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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.
Impact Factor
Scopus SNIP
Web of Science
Times Cited
Times Cited
Scopus
Cited By
Cited By
Altmetric
2.465
1.095
24
28
Anmerkungen
Besondere Publikation
Auf Hompepage verbergern
Publikationstyp
Artikel: Journalartikel
Dokumenttyp
Wissenschaftlicher Artikel
Schlagwörter
Chemical Functional Groups ; Chemoinformatics Analysis ; Data Interpretation ; Heterocyclic Compounds ; Machine Learning; Qsar Models; Descriptors; Solubility; Prediction; Inhibitors; Molecules; Chemistry; Domain
Sprache
englisch
Veröffentlichungsjahr
2016
HGF-Berichtsjahr
2016
ISSN (print) / ISBN
1420-3049
e-ISSN
1420-3049
Zeitschrift
Molecules
Quellenangaben
Band: 21,
Heft: 1
Verlag
MDPI
Verlagsort
Basel
Begutachtungsstatus
Peer reviewed
Institut(e)
Institute of Structural Biology (STB)
POF Topic(s)
30203 - Molecular Targets and Therapies
Forschungsfeld(er)
Enabling and Novel Technologies
PSP-Element(e)
G-503000-003
PubMed ID
26703557
WOS ID
WOS:000369485600015
Scopus ID
84978159438
Erfassungsdatum
2016-02-11