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

ES, Salmina; N, Haider; IV, Tetko

doi:10.3390/molecules21010001

Public

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

Shared by NobleBlocks on Dec 23, 2015 • 12:00 AM UTC

Authors:

Salmina ES

Haider N

Tetko IV

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...

Subject

Heterocyclic Compounds

Machine Learning

Data Interpretation

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