Related Experiment Video
Updated: Aug 16, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
A hierarchical approach to coding chemical, biological and pharmaceutical substances
Anya R Keefe1, Joel L Bert, John R Grace
1Cancer Control Research, BC Cancer Agency, Vancouver, BC, Canada.
Abstract:
This hierarchical coding system is designed to classify substances into successively subordinate categories on the basis of chemical, physical and biological properties. Although initially developed for occupational cancer epidemiological studies, it is general in nature and can be used for other purposes where a systematic approach is needed to catalogue or analyze large numbers of substances and/or physical properties. The coding system incorporates a multi level approach, where substances can be coded both on the basis of function and composition. On the first level, a three digit code is assigned to each substance to indicate its primary use in the occupational environment (e.g. pesticide, catalyst, adhesive). Substances can then be coded using a ten digit code to indicate structure and composition (e.g. organic molecule, biomolecule, pharmaceutical). Depending on the complexity required, analysis can incorporate the three digit code, ten digit code, or a combination of both. The approach to coding both chemical and biological agents is modeled in part after conventional approaches used by the International Union of Pure and Applied Chemists (IUPAC) and the International Union of Biochemists (IUB). Development of the coding system was initiated in the 1980's in response to a need for a system allowing analysis of individual agents as well classes or groups of substances. The project was undertaken as a collaborative venture between the BC Cancer Agency, Cancer Control Research program (then Division of Epidemiology) and the Department of Chemical and Biological Engineering at the University of British Columbia.
Related Concept Videos
Drug Classes and Categories
Drug Nomenclature
Molecular Models
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
Nomenclature of Aryl and Heterocyclic Amines
Chemical Formulas