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Figure 1 | Journal of Cheminformatics

Figure 1

From: Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines

Figure 1

A molecule depicted by different scaffold representations. The molecule (a) is dissected into (b) Ring Systems: cycles within the graph representation of the molecules, (c) Linkers: atoms that are on the direct path connecting two ring systems, (d) Side Chains: any non-ring, non-linker atoms, and (e) Murcko Framework: the union of ring systems and linkers in a molecule; (f) Graph Framework can be obtained by considering all atoms and bonds in the molecule indentified as carbon and single bond. Different complexity-level ring systems include (g) Ring Assemblies: contiguous ring systems, (h) Bridge Assemblies: contiguous ring systems that share two or more bonds, and (i) Rings: individual rings; (j) The different levels of the Scaffold Tree.

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Journal of Cheminformatics

ISSN: 1758-2946

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