| Presentation | 2013/6/20 Improvement of drug clearance pathway prediction using binding free energy calculation YUKI SAITO, TAKASHI ISHIDA, MASAKAZU SEKIJIMA, YUTAKA AKIYAMA, |
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| PDF Download Page | PDF download Page Link |
| Abstract(in Japanese) | (See Japanese page) |
| Abstract(in English) | Recently, drug development needs longer term and larger budget than before, so it is needed to decrease of them. From such a reason, the computer simulation-based techniques to design drugs which inhibit a target-protein is in the spotlight now. On the other hand, the drugs must be metabolized and excreted. And, one of the techniques to search the chemical compound which satisfy this condition is the drug clearance pathway prediction. Then, we tried to use binding free energy calculation of protein-ligand complex with the docking calculation, one of the computer simulation, for the drug clearance pathway prediction, we improved precision of the system for drug clearance pathway prediction previously developed in our lab. |
| Keyword(in Japanese) | (See Japanese page) |
| Keyword(in English) | drug clearance pathway prediction / drug discovery assistance / docking calculation / binding free energy calculation / machine learning |
| Paper # | Vol.2013-BIO-34 No.15 |
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| Conference Information | |
| Committee | NC |
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| Conference Date | 2013/6/20(1days) |
| Place (in Japanese) | (See Japanese page) |
| Place (in English) | |
| Topics (in Japanese) | (See Japanese page) |
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| Vice Chair | |
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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) | Improvement of drug clearance pathway prediction using binding free energy calculation |
| Sub Title (in English) | |
| Keyword(1) | drug clearance pathway prediction |
| Keyword(2) | drug discovery assistance |
| Keyword(3) | docking calculation |
| Keyword(4) | binding free energy calculation |
| Keyword(5) | machine learning |
| 1st Author's Name | YUKI SAITO |
| 1st Author's Affiliation | Graduate School of Information Science and Engineering, Tokyo Institute of Techonology() |
| 2nd Author's Name | TAKASHI ISHIDA |
| 2nd Author's Affiliation | Graduate School of Information Science and Engineering, Tokyo Institute of Techonology |
| 3rd Author's Name | MASAKAZU SEKIJIMA |
| 3rd Author's Affiliation | Graduate School of Information Science and Engineering, Tokyo Institute of Techonology |
| 4th Author's Name | YUTAKA AKIYAMA |
| 4th Author's Affiliation | Graduate School of Information Science and Engineering, Tokyo Institute of Techonology |
| Date | 2013/6/20 |
| Paper # | Vol.2013-BIO-34 No.15 |
| Volume (vol) | vol.113 |
| Number (no) | 111 |
| Page | pp.pp.- |
| #Pages | 6 |
| Date of Issue | |