Development of novel free energy change prediction method independent of entropy change
| Project/Area Number |
18K06615
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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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| Review Section |
Basic Section 47020:Pharmaceutical analytical chemistry and physicochemistry-related
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| Research Institution | Kindai University |
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Principal Investigator |
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| Project Period (FY) |
2018-04-01 – 2023-03-31
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| Project Status |
Completed (Fiscal Year 2022)
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| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2020: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2019: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2018: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Keywords | 分子設計 / エントロピー / 自由エネルギー / フラグメント分子軌道法 / ドッキングシミュレーション / 機械学習 / 活性予測 / 蛋白質間相互作用 / 分子動力学計算 / 相互作用 / 相互作用エネルギー / 阻害剤 / エンタルピー / HIV |
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| Outline of Final Research Achievements |
The development of drugs requires an enormous amount of cost and time, and there is a strong need to improve the efficiency of drug development. In this study, we devised a computer-based method for predicting the free energy change of a compound (one of the indicators of how strongly it interacts with its target) and verified its applicability in order to improve its efficiency. In this study, HIV protease and other complexes were examined. First, we compared the calculated values obtained by computer with known experimental varues to examine the applicability of this prediction method. The results showed the applicability of the method by classifying compounds according to appropriate criteria. Next, we constructed a prediction equation from the calculation results, and were able to predict the free energy change within a reasonable error range.
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| Academic Significance and Societal Importance of the Research Achievements |
化合物がどの程度強く薬の標的と相互作用するかの指標の1つである自由エネルギー変化の予測は非常に困難であることがわかっている。本手法は、これまでの手法とは異なり、計算が困難な情報を計算することなく自由エネルギー変化を予測できることが特徴である。さらなる利点として、一度良い予測式が得られれば、大幅な実験データの増加が得られない限り、同じ系においてはこれを引き続き使用して予測できることにある。それゆえ、本法は非常に強力な阻害剤探索ツールとなる可能性を秘めている。
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Report
(6 results)
Research Products
(42 results)
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[Journal Article] FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method2021
Author(s)
Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase, Kikuko Kamisaka, Yoshio Okiyama, Hirotomo Moriwaki, Hitomi Yuki, Tomohiro Sato, Noriyuki Kurita, Yoichiro Yagi, Tatsuya Takagi, Norihito Kawashita, Kenichiro Takaba, Tomonaga Ozawa, Midori Takimoto-Kamimura, Shigenori Tanaka, Kaori Fukuzawa, and Teruki Honma
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Journal Title
J. Chem. Inf. Model.
Volume: 61
Issue: 2
Pages: 777-794
DOI
Related Report
Peer Reviewed / Open Access
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