Functional group and substructure searching as a tool in metabolomics

Area of Science:

• Biochemistry
• Cheminformatics
• Bioinformatics

Background:

• Accurate identification of functional groups in chemical compounds is crucial for biochemical research.
• Metabolic modeling relies on established enzyme-substrate connections stored in databases.

Purpose of the Study:

• To develop a comprehensive database for searching and identifying chemical compounds based on their functional groups and substructures.
• To facilitate the discovery of novel enzyme-substrate relationships and support metabolic pathway analysis.

Main Methods:

• Development of the Biochemical Substructure Search Catalogue (BiSSCat) database.
• Inclusion of 489 functional groups, over 200,000 compounds, and over 1,000,000 computationally derived substructures.
• Creation of a web-based search interface for querying the database.

Main Results:

• BiSSCat enables the identification of compounds containing specific combinations of substructures and functional groups.
• The database facilitates the prediction of potential substrates for known and putative enzymes.
• Applications for enzyme inhibitor design are demonstrated.

Conclusions:

• The BiSSCat database and its search tool provide a valuable resource for biochemical and metabolic research.
• It supports the identification of novel enzyme-substrate interactions and aids in genome-based enzyme discovery.
• The tool has practical applications in the design of enzyme inhibitors.