Development of NTG–Activity Dictionary Tool forBio-Organic Compounds

Structurally similar molecules often have similar properties. This also applies to their molecular frameworks and biological activities. In this study, we have developed a dictionary tool NTGdic/BOC (NTG dictionary for Bioactive Organic Compounds) which can be used to look up ring-based molecular fr...

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Bibliographic Details
Published in:Journal of Computer Chemistry, Japan Japan, 2018, Vol.17(4), pp.163-171
Main Authors: KATSURAGI, Tetsuo, KANAYA, Shigehiko, TAKAHASHI, Yoshimasa
Format: Article
Language:eng ; jpn
Subjects:
Biological activity
Dictionaries
Molecular framework
Natural organic compound
NTG
Organic chemistry
Organic compounds
Relational data bases
Searching
Structure similarity
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Summary:Structurally similar molecules often have similar properties. This also applies to their molecular frameworks and biological activities. In this study, we have developed a dictionary tool NTGdic/BOC (NTG dictionary for Bioactive Organic Compounds) which can be used to look up ring-based molecular frameworks referred to as NTG (Non-terminal vertex graph) and biological activities. We analyzed the chemical structures of 51,247 bioactive natural organic compounds taken from KNApSAcK Family database and extracted the NTGs of their molecular graphs. Totally 57,868 NTGs were extracted in five different graph expression levels such as simple graph, vertex-weighted graph, edge-weighted graph and so on. They were associated with 140 known biological activities. The NTG-activity dictionary was implemented as a relational database of the NTGdic/BOC. The dictionary tool allows us to search for NTGs and the relevant biological activities. It also allows similarity structure searching or similar NTG searching.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2017-0049