| Presentation | 2003/3/8 Data Mining Based on 3D Structural Similarity of Drug Molecules Hiroaki KATO, Yoshimasa TAKAHASHI, Hidetsugu ABE, |
|---|---|
| PDF Download Page | PDF download Page Link |
| Abstract(in Japanese) | (See Japanese page) |
| Abstract(in English) | It is well known the structure of an organic molecule has rich information related to various physicochemical properties and biological activities of it. In the preceding works, we have developed a computer program, named COMPASS (COMmon geometric PAttern Search System), for automated identification of 3D common structural features among molecular structures by a graph theoretical approach. In the present work, we have applied it to the task of similar 3D structure searching on a given data set. Here, a query molecule and every molecule in the data set are compared using COMPASS. A similarity criterion for a pair of structures is defined as the size, i.e. the number of coincident atoms (or atomic groups), between them. The search experiment was made with a dopamine D2 antagonist molecule as a query and a test data set extracted from MDDR-3D. The result strongly suggested that the present approach can be applicable to evaluate 3D structural similarity of drug molecules. |
| Keyword(in Japanese) | (See Japanese page) |
| Keyword(in English) | Structural Similarity / COMPASS / Chemical Graph / 3D Structural Feature / Data Mining |
| Paper # | AI2002-88 |
| Date of Issue |
| Conference Information | |
| Committee | AI |
|---|---|
| Conference Date | 2003/3/8(1days) |
| Place (in Japanese) | (See Japanese page) |
| Place (in English) | |
| Topics (in Japanese) | (See Japanese page) |
| Topics (in English) | |
| Chair | |
| Vice Chair | |
| Secretary | |
| Assistant | |
| Paper Information | |
| Registration To | Artificial Intelligence and Knowledge-Based Processing (AI) |
|---|---|
| Language | JPN |
| Title (in Japanese) | (See Japanese page) |
| Sub Title (in Japanese) | (See Japanese page) |
| Title (in English) | Data Mining Based on 3D Structural Similarity of Drug Molecules |
| Sub Title (in English) | |
| Keyword(1) | Structural Similarity |
| Keyword(2) | COMPASS |
| Keyword(3) | Chemical Graph |
| Keyword(4) | 3D Structural Feature |
| Keyword(5) | Data Mining |
| 1st Author's Name | Hiroaki KATO |
| 1st Author's Affiliation | Department of Knowledge-based Information Engineering, Toyohashi University of Technology() |
| 2nd Author's Name | Yoshimasa TAKAHASHI |
| 2nd Author's Affiliation | Department of Knowledge-based Information Engineering, Toyohashi University of Technology |
| 3rd Author's Name | Hidetsugu ABE |
| 3rd Author's Affiliation | Department of Knowledge-based Information Engineering, Toyohashi University of Technology |
| Date | 2003/3/8 |
| Paper # | AI2002-88 |
| Volume (vol) | vol.102 |
| Number (no) | 711 |
| Page | pp.pp.- |
| #Pages | 4 |
| Date of Issue | |