2004 IEEE International Conference on Systems, Man and Cybernetics (IEEE Cat. No.04CH37583)
DOI: 10.1109/icsmc.2004.1401254
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Chemical data mining based on non-terminal vertex graph

Abstract: We propose a basic skeletal feature representation of molecules with a graph colled NonTerminal vertex Graph W G ) that has no vertices of degree of 1. A sofhvare tool for NTG extraction was developed. and it was applied to structural feature analysis of dopamirie antagonists that interacf with four different ypes of receptors. The results suggest thaf the NTG analysis would be effective as an approach to chemical data mining and knonledge discovery 1011 structure-activip relations of the drugs.

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Cited by 7 publications
(5 citation statements)
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“…2, 3 and 4. Additionally, it is clear that every scaffold pair differs in terms of non-terminal vertex graph (NTG) [24]. The NTG is defined as a vertex graph, which does not have any terminal vertex or any isolated vertex.…”
Section: Predictive Ability Of Dual Inhibitors and Similaritymentioning
confidence: 99%
“…2, 3 and 4. Additionally, it is clear that every scaffold pair differs in terms of non-terminal vertex graph (NTG) [24]. The NTG is defined as a vertex graph, which does not have any terminal vertex or any isolated vertex.…”
Section: Predictive Ability Of Dual Inhibitors and Similaritymentioning
confidence: 99%
“…Figure shows part of the results of the hAA2A ligand design, which were obtained by the current evolutionary approach. We investigated the individual scaffolds of the designed molecules in terms of chemical graph (CG) expression for nonterminal vertex graph (NTG) . An NTG is defined as a graph that has no terminal vertex and no isolated vertex.…”
Section: Resultsmentioning
confidence: 99%
“…We investigated the individual scaffolds of the designed molecules in terms of chemical graph (CG) expression for nonterminal vertex graph (NTG). 36 An NTG is defined as a graph that has no terminal vertex and no isolated vertex. In the design experiment, 100 molecules with 11 NTG scaffolds including molecules 3−6 are designed using the seed fragments derived from the reference molecule 1.…”
Section: ■ Results and Discussionmentioning
confidence: 99%
“…We investigated the molecular scaffolds embedded in the present data sets by means of nonterminal vertex graph (NTG) analysis. A NTG is defined as a vertex graph which does not have any terminal vertex nor any isolated vertex.…”
Section: Resultsmentioning
confidence: 99%