A Similarity Search Using Molecular Topological Graphs
Joint Authors
Fukunishi, Yoshifumi
Nakamura, Haruki
Source
Issue
Vol. 2009, Issue 2009 (31 Dec. 2009), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2009-12-13
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
A molecular similarity measure has been developed using molecular topological graphs and atomic partial charges.
Two kinds of topological graphs were used.
One is the ordinary adjacency matrix and the other is a matrix which represents the minimum path length between two atoms of the molecule.
The ordinary adjacency matrix is suitable to compare the local structures of molecules such as functional groups, and the other matrix is suitable to compare the global structures of molecules.
The combination of these two matrices gave a similarity measure.
This method was applied to in silico drug screening, and the results showed that it was effective as a similarity measure.
American Psychological Association (APA)
Fukunishi, Yoshifumi& Nakamura, Haruki. 2009. A Similarity Search Using Molecular Topological Graphs. BioMed Research International،Vol. 2009, no. 2009, pp.1-8.
https://search.emarefa.net/detail/BIM-988340
Modern Language Association (MLA)
Fukunishi, Yoshifumi& Nakamura, Haruki. A Similarity Search Using Molecular Topological Graphs. BioMed Research International No. 2009 (2009), pp.1-8.
https://search.emarefa.net/detail/BIM-988340
American Medical Association (AMA)
Fukunishi, Yoshifumi& Nakamura, Haruki. A Similarity Search Using Molecular Topological Graphs. BioMed Research International. 2009. Vol. 2009, no. 2009, pp.1-8.
https://search.emarefa.net/detail/BIM-988340
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-988340