graph-based method

mentioned: maximum common substructure (MCS), Ullman algorithm, Bron–Kerbosch algorithm
https://doi.org/10.1351/goldbook.11451

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.

Examples: 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 [Terms] [Paper]
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. https://doi.org/10.1351/goldbook.11451 RIS BibTex EndNote
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