HIGH ACCURACY PREDICTION OF DRUG-PROTEIN INTERACTION; LINEAR EXPRESSION BY REPRESENTATIVE ENERGY TERMS
| Project/Area Number |
24590051
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical pharmacy
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| Research Institution | The University of Tokushima |
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Principal Investigator |
CHUMAN Hiroshi 徳島大学, 大学院ヘルスバイオサイエンス研究部, 教授 (20304545)
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| Co-Investigator(Renkei-kenkyūsha) |
YOSHIDA Tatsusada 徳島大学, 大学院ヘルスバイオサイエンス研究部, 助教 (80527557)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Fiscal Year 2014: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2013: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Fiscal Year 2012: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | 創薬理論計算化学 / 情報科学 / 定量的構造活性相関 / 分子科学計算 / 薬物・タンパク質相互作用 / 超精密予測 / 自由エネルギー変化の線形表現 / フラグメント分子軌道法 / トリプシン阻害剤 / MMP阻害剤 / CYP P450 / ノイラミニダーゼ阻害剤 |
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| Outline of Final Research Achievements |
We have proposed a novel procedure called the Linear Expression by Representative Energy terms (LERE), and further developed LERE by modifying the dispersion, hydration, entropic energy, and other terms. We applied a novel quantitative structure activity relationship combined with the LERE procedure to several cases of ligands-protein interaction system in order to demonstrate the validity of the LERE procedure. As a result, we confirmed that the procedure provides valuable information which cannot be obtained with any other methods and approaches.
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Report
(4 results)
Research Products
(44 results)
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[Journal Article] Modeling of Human Neuraminidase-1 and Its Validation by LERE-Correlation Analysis2013
Author(s)
S. Hitaoka, Y. Shibata, H. Matoba, A. Kawano, M. Harada, M.M. Rahman, D. Tsuji D, T. Hirokawa, K. Itoh, T.Yoshida, H. Chuman
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Journal Title
Chem-Bio Informatics Journal
Volume: 13
Issue: 0
Pages: 30-44
DOI
NAID
ISSN
1347-0442, 1347-6297
Related Report
Peer Reviewed
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