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A Similarity Search Using Molecular Topological Graphs
- Source :
- Journal of Biomedicine and Biotechnology, Vol 2009 (2009), Journal of Biomedicine and Biotechnology
- Publication Year :
- 2009
- Publisher :
- Hindawi Limited, 2009.
-
Abstract
- 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 toin silicodrug screening, and the results showed that it was effective as a similarity measure.
- Subjects :
- Models, Molecular
Article Subject
lcsh:Biotechnology
Health, Toxicology and Mutagenesis
Nearest neighbor search
Drug Evaluation, Preclinical
lcsh:Medicine
Similarity measure
Topology
Partial charge
Matrix (mathematics)
Path length
lcsh:TP248.13-248.65
Genetics
Molecule
Computer Simulation
Adjacency matrix
Molecular Biology
Mathematics
lcsh:R
General Medicine
Models, Chemical
Molecular Medicine
Algorithms
Research Article
Biotechnology
Subjects
Details
- ISSN :
- 11107251 and 11107243
- Volume :
- 2009
- Database :
- OpenAIRE
- Journal :
- Journal of Biomedicine and Biotechnology
- Accession number :
- edsair.doi.dedup.....31ec151e4347acb0165b4eba59dfee44