Skip to main content

Advertisement

Figure 2 | Journal of Cheminformatics

Figure 2

From: Structure-based classification and ontology in chemistry

Figure 2

Scaffold and MCS-based hierarchies. Scaffold-based and maximum common substructure-based hierarchies are constructed by searching for shared common parts between a group of molecules. Higher positions in the hierarchy correspond to smaller shared scaffolds and substructures, with the root being 'any atom'. The MCS-based hierarchy includes non-ring structures, while the scaffold-based hierarchy only includes ring structures. Both images were generated based on hierarchies constructed using the structures belonging to the 'organic heterocyclic molecule' class in ChEBI.

Back to article page