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.
Highlights
Chemical functional groups are an important concept in chemistry
The use of functional groups defined in CheckMol-Functional Groups (FG) resulted in models with much lower accuracy compared to the models developed with the top-performing sets of descriptors for both regression (Table 1) and classification (Table 2) tasks
For small datasets the accuracy of models developed with extended functional groups (EFG) was similar to that of the best models developed with other descriptor sets using the same methods
Summary
Goldbook “The functional group is an atom, or a group of atoms that has similar chemical properties whenever it occurs in different compounds. It defines the characteristic physical and chemical properties of families of organic compounds” [1]. Under the assumption that some properties are in general additive with respect to functional groups, the property of a new molecule can be calculated as a sum of properties of individual functional groups and their interactions. The chemical functional groups play a very important role for understanding of chemical reactions by providing an important abstraction level for their categorization and analysis
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