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Chemical data mining based on non-terminal vertex graph

We propose a basic skeletal feature representation of molecules with a graph called non-terminal vertex graph (NTG) that has no vertices of degree of 1. A software tool for NTG extraction was developed, and it was applied to structural feature analysis of dopamine antagonists that interact with four different types of receptors. The results suggest that the NTG analysis would be effective as an approach to chemical data mining and knowledge discovery on structure-activity relations of the drugs.