1998 Fiscal Year Final Research Report Summary
Evaluation of Molecular Similarity/Diversity Using Topological Fragment Spectrum
| Project/Area Number |
09680366
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Intelligent informatics
|
|---|
| Research Institution | Toyohashi University of Technology |
|---|
Principal Investigator |
TAKAHASHI Yoshimasa Toyohashi Univ.Tech., 工学部, 助教授 (00144212)
|
|---|
| Project Period (FY) |
1997 – 1998
|
| Keywords | structural similarity / structural diversity / chemical graph / subgraph / database / fragment spectra / drug design / pattern recognition |
|---|
| Research Abstract |
The use of molecular similarity/diversity methods, especially on chemical structures, is under active development in drug design, selection of analogs for chemicals and estimation of molecular properties. In their case, substructural features are often used to define intermolecular similarity (or diversity). However, quantification of such structural similarity (or diversity) depends on the chosen set of substructures defined as the descriptors. Here we investigated about an alternative approach to the quantitative evaluation of structural similarity or diversity of drug molecules using the topological fragment spectrum (TFS) method. The TFS is a representation of the topological profile of the structure of a chemical compound, and it is based on enumeration and numerical characterization of all possible substructures from the chemical structures. In the this work, the TFS was applied to the structural similarity analysis of 3,637 chemical compounds which contain around 3500 random drugs and all of the actives of dopaminergics chosen from the World Drug Index. All the spectra were characterized for the fragments, which have five or less bonds within them. The computational trials of similar structure searching on the database suggested that our approach is successfully applicable to the evaluation of structural similarity or structural diversity of drug molecules. We also investigated various similarity functions for their suitability to the TFS.
|
