Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds

Elena Salmina, Norbert Haider, Igor Tetko

    Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

    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 (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.

    OriginalspracheEnglisch
    Aufsatznummer1
    Seiten (von - bis)1-8
    Seitenumfang8
    FachzeitschriftMolecules
    Jahrgang21
    Ausgabenummer1
    DOIs
    PublikationsstatusVeröffentlicht - Jan. 2016

    ÖFOS 2012

    • 301209 Pharmazie

    Zitationsweisen