| Presentation | 2013/6/20 Interaction prediction method of G-protein-coupled receptor and chemical compound with SVM Yorihito OHNO, Hiroyuki TOH, Hayato YAMANA, |
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| Abstract(in Japanese) | (See Japanese page) |
| Abstract(in English) | G-protein-coupled receptors (GPCRs) are involved in the transduction of signals carried by the endogenous ligands into cytosolic regions, which are regarded as important targets to develop new drugs. Accurate prediction of interaction between GPCRs and chemical compounds is keenly required for drug development, because the number of the combinations of GPCR and the compounds is too large to be examined by experiments. Therefore, such computational approaches have been extensively investigated. One of the preceding studies by Okuno et al. had succeeded to achieve high performance in prediction by using the entire amino acid sequence of a GPCR and the chemical feature of a chemical compound. However, the amino acid residues involved in the ligand binding are quite limited. We estimate that the residues could strongly affect the binding. So, we identified the amino acid residues constituting ligand binding region from the 3D structure of GPCR. Then, we examined whether the use of the residues, instead of entire amino acid sequence, can improve the prediction. Support vector machine (SVM) was used for the prediction. Experimental result showed that the accuracy was improved by 3.6%, Fvalue was improved by 0.038% and AUC was improved by 0.002%, comparing to the approach by Okuno et al. |
| Keyword(in Japanese) | (See Japanese page) |
| Keyword(in English) | G-protein-coupled receptor (GPCR) / Chemical compounds / Interaction prediction / Support vector machine (SVM) |
| Paper # | Vol.2013-BIO-34 No.11 |
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| Conference Information | |
| Committee | NC |
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| Conference Date | 2013/6/20(1days) |
| Place (in Japanese) | (See Japanese page) |
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| Topics (in Japanese) | (See Japanese page) |
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| Paper Information | |
| Registration To | Neurocomputing (NC) |
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| Language | JPN |
| Title (in Japanese) | (See Japanese page) |
| Sub Title (in Japanese) | (See Japanese page) |
| Title (in English) | Interaction prediction method of G-protein-coupled receptor and chemical compound with SVM |
| Sub Title (in English) | |
| Keyword(1) | G-protein-coupled receptor (GPCR) |
| Keyword(2) | Chemical compounds |
| Keyword(3) | Interaction prediction |
| Keyword(4) | Support vector machine (SVM) |
| 1st Author's Name | Yorihito OHNO |
| 1st Author's Affiliation | Waseda University Faculty of Science and Engineering Department of Computer Science and Engineering() |
| 2nd Author's Name | Hiroyuki TOH |
| 2nd Author's Affiliation | National Institute of Advanced Industrial Science and Technology |
| 3rd Author's Name | Hayato YAMANA |
| 3rd Author's Affiliation | Waseda University Faculty of Science and Engineering Department of Computer Science and Engineering |
| Date | 2013/6/20 |
| Paper # | Vol.2013-BIO-34 No.11 |
| Volume (vol) | vol.113 |
| Number (no) | 111 |
| Page | pp.pp.- |
| #Pages | 7 |
| Date of Issue | |