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

By Elena S. Salmina, N. Haider, Igor V. Tetko. Molecules, 2015

759 citations recorded by the source corpus.

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.

Subfields: Computational Theory and Mathematics, Organic Chemistry, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/fa1a1c29d3822f68b7ee86aeb2ba4360f703b179

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Antony J. Williams
2. Daniel M. Lowe
3. Igor V. Tetko

In Organic Chemistry

1. Daniel M. Lowe
2. Antony J. Williams
3. Igor V. Tetko

In Spectroscopy

1. Antony J. Williams
2. Igor V. Tetko
3. Daniel M. Lowe
4. Philippe Schwaller
5. Teodoro Laino

Citations in the corpus

• The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS (2016, methodology): “The groups are based on classifications provided by the CheckMol software [40], which was extended to cover new groups, in particular heterocycles [39].”