| Presentation | 2013/6/20 Development of an ADME prediction model starting from the structural formulas of drugs YUICHI KAWASHI, YEONDAE KWON, SATORU MIYAZAKI, |
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| PDF Download Page | PDF download Page Link |
| Abstract(in Japanese) | (See Japanese page) |
| Abstract(in English) | So far, lead compounds have been found rapidly because of the introduction of high throughput screening and combinatorial chemistry. By taking the optimization of pharmacological activity into account, more efficient methods for drug design have been developed. However, the methods based on the optimization of pharmacological activity tend to propose the compounds which have some problems with pharmacokinetic properties such as absorption and metabolism and with the safety. If we could evaluate the pharmacokinetics (ADME) and toxicity in silico, we can have possibility to accelerate the new drug development. In this study, we build an ADME prediction model based on the chemical structure of drugs and pharmacokinetics. In this predition model, we used structure-property parameters (descriptors) obtained from the structure of drugs as explanatory variables and half-life in blood, which is an important pharmacokinetic paramter, as objective variables. |
| Keyword(in Japanese) | (See Japanese page) |
| Keyword(in English) | half-life / Drug structure / ADME prediction |
| Paper # | Vol.2013-BIO-34 No.3 |
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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) | Development of an ADME prediction model starting from the structural formulas of drugs |
| Sub Title (in English) | |
| Keyword(1) | half-life |
| Keyword(2) | Drug structure |
| Keyword(3) | ADME prediction |
| 1st Author's Name | YUICHI KAWASHI |
| 1st Author's Affiliation | Graduate School of Pharmaceutical Sciences, Tokyo University of Science() |
| 2nd Author's Name | YEONDAE KWON |
| 2nd Author's Affiliation | Department of Medical and Life Science, Faculty of Pharmaceutical Sciences, Tokyo University of Science |
| 3rd Author's Name | SATORU MIYAZAKI |
| 3rd Author's Affiliation | Department of Medical and Life Science, Faculty of Pharmaceutical Sciences, Tokyo University of Science |
| Date | 2013/6/20 |
| Paper # | Vol.2013-BIO-34 No.3 |
| Volume (vol) | vol.113 |
| Number (no) | 111 |
| Page | pp.pp.- |
| #Pages | 5 |
| Date of Issue | |