Name
Abstract | ||
|---|---|---|
This paper describes an approach to three-dimensional structure data mining of drug molecules. The approach is based on reduced graph representation of molecular structures and 3D substructure searching. The procedure was implemented as a software tool, called FragSearch. The tool allows us to actively find meaningful 3D structural features that appear in a particular class of drug molecules. Usage of the approach is discussed with some computational trials using a real dataset of drug molecules. |
Year | DOI | Venue |
|---|---|---|
2004 | 10.1007/978-3-540-71009-7_51 | JSAI Workshops |
Keywords | Field | DocType |
molecular structure,structural feature,particular class,reduced graph representation,drug molecule,three-dimensional structure data mining,software tool,real dataset,computational trial,three-dimensional structural fragment | Software tool,Inductive logic programming,Data mining,Molecule,Molecule mining,Engineering,Graph (abstract data type),Substructure | Conference |
Volume | ISSN | ISBN |
3609 | 0302-9743 | 3-540-71008-6 |
Citations | PageRank | References |
0 | 0.34 | 3 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Hiroaki Kato | 1 | 37 | 18.25 |
| Takashi Koshika | 2 | 0 | 0.34 |
| Yoshimasa Takahashi | 3 | 152 | 15.90 |
| Hidetsugu Abe | 4 | 69 | 23.45 |