Title: graph-based method
Long Title: IUPAC Gold Book - graph-based method
DOI: 10.1351/goldbook.11451
Status: current

Definition
A computational method that converts the problem to be solved into a graph characterized by the character of the objects, such the atoms of a molecule or molecules in a database, and the distances between them.

Example
The Ullman algorithm used in substructure searching or the detection of a pharmacophore or a maximum common substructure (MCS) within a set of molecules using the Bron–Kerbosch algorithm.

Source
- PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 247 (https://doi.org/10.1515/pac-2012-1204)

Other Outputs
- html: https://goldbook.iupac.org/terms/view/11451/html
- json: https://goldbook.iupac.org/terms/view/11451/json
- xml: https://goldbook.iupac.org/terms/view/11451/xml

Citation: Citation: 'graph-based method' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11451
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Accessed: 2025-09-24T10:59:25+00:00