Study on Effective Computational Method in Lead Optimization
Project/Area Number |
21790124
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Research Category |
Grant-in-Aid for Young Scientists (B)
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Allocation Type | Single-year Grants |
Research Field |
Drug development chemistry
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Research Institution | The Institute of Physical and Chemical Research |
Principal Investigator |
OKIMOTO Noriaki The Institute of Physical and Chemical Research, 計算分子設計研究グループ, 上級研究員 (30333321)
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Project Period (FY) |
2009 – 2010
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Project Status |
Completed (Fiscal Year 2010)
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Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2010: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2009: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
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Keywords | ドラッグデザイン / 分子動力学 / 量子化学 / 結合親和性 / リード最適化 / 分子動力学計算 / 量子化学計算 / QM / MM法 / FMO法 / MM-PB / SA法 / MP-CAFEE法 |
Research Abstract |
In lead optimization for drug development, accurate computational prediction of binding affinity between protein and ligand is so important. So far many computational methods to predict binding affinity have been developed, but no proper comparison has been done yet. In the work, we have evaluated four computational methods (FMO method, QM/MM method, MM-PB/SA method, and MP-CAFEE method)for several proteins (FKBP, CDK2 and ABL). As a result, it is revealed that abilities of prediction of binding free energies are so different for respective proteins. For the problem, it is considered that the improvement of computational methods is necessary.
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Report
(3 results)
Research Products
(13 results)
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[Journal Article] Comparison of binding affinity evaluations for FKBP ligands with state-of-the-art computational methods : FMO, QM/MM, MM-PB/SA and MP-CAFEE approaches2010
Author(s)
Hirofumi Watanabe, Shigenori Tanaka, Noriaki Okimoto, Aki Hasegawa, Makoto Taiji, Yoshiaki Tanida, Takashi Mitsui, Mariko Katsuyama, Hideaki Fujitani
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Journal Title
Chem-Bio Informatics Journal 10
Pages: 32-45
NAID
Related Report
Peer Reviewed
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