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

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...

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Detalles Bibliográficos
Autores principales: Salmina, Elena S., Haider, Norbert, Tetko, Igor V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6273096/
https://www.ncbi.nlm.nih.gov/pubmed/26703557
http://dx.doi.org/10.3390/molecules21010001
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author Salmina, Elena S.
Haider, Norbert
Tetko, Igor V.
author_facet Salmina, Elena S.
Haider, Norbert
Tetko, Igor V.
author_sort Salmina, Elena S.
collection PubMed
description 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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spelling pubmed-62730962018-12-28 Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds Salmina, Elena S. Haider, Norbert Tetko, Igor V. Molecules Article 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. MDPI 2015-12-23 /pmc/articles/PMC6273096/ /pubmed/26703557 http://dx.doi.org/10.3390/molecules21010001 Text en © 2015 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons by Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Salmina, Elena S.
Haider, Norbert
Tetko, Igor V.
Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
title Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
title_full Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
title_fullStr Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
title_full_unstemmed Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
title_short Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
title_sort extended functional groups (efg): an efficient set for chemical characterization and structure-activity relationship studies of chemical compounds
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6273096/
https://www.ncbi.nlm.nih.gov/pubmed/26703557
http://dx.doi.org/10.3390/molecules21010001
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