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    Please use this identifier to cite or link to this item: http://ir.cnu.edu.tw/handle/310902800/28275


    標題: 結合量子與分子動力學方法之藥物計算雲端平台
    The Cloud Computing Platform of Drugs Which Combines the Methods of Quantum Mechanics and Molecular Mechanics
    作者: 蘇致遠
    王焰增
    蔡崇煒
    貢獻者: 嘉南藥理大學資訊管理系
    日期: 2013
    上傳時間: 2014-11-05 15:30:50 (UTC+8)
    摘要: 傳統藥物開發方式由選取候選藥物(Candidate Drug)到通過臨床實驗上市,不但耗 時且成本高,但加入電腦輔助藥物設計(Computer Aided Drug Design)技術,可以使得新藥研發的週期大為縮短,且更減少研發費用。數據顯示同時使用混和分子/量子動力學 計算方法(Quantum Mechanics/Molecular Mechanics: QMMM)能最準確愈預測藥物活性,但計算量相當大,因此必須在具有高速運算能力的平台上進行。雲端運算的概念主要由分散式運算(Distributed Computing)和網格運算(Grid Computing)衍生而來,分為 三種服務層級:IaaS, Paas 及 SaaS。本研究主要基於 SaaS 的概念建立「藥物計算雲端平台」,藉由高效能且靈活的雲端計算,並整合串接小分子藥物資料庫、分子接合、分子動力學與量子力學方法,以提供使用者可以從數千萬個藥物小分子中篩選具選取候選 藥物。近年來陸續出現含有 NDM-1 基因片段等等的超級抗藥細菌。世界衛生組織(WHO) 也提出嚴重警告,由於濫用與誤用抗生素,致使每年有數十萬名病患因抗藥性問題而不治,全球正瀕臨普通感染恐無藥醫的「後抗生素時代」,必須採取行動,加速新一代抗生素開發,以減緩抗藥性問題的惡化。因此,本計畫的成果具有舉足輕重的地位。
    The development of traditional drugs takes a lot of time and costs on the process from the selection of Candidate Drug to the clinical trials and the result of becoming available in the market. After adding the technique of Computer Aided Drug Design, the cycle of developing new drugs can be much shorter, and the expenses can also be reduced. The data show that to simultaneously use mixed computing method of quantum mechanics and molecular mechanics (QMMM) can be most likely to accurately predict the drug's activity, but the computing amount will be quite large, so they must be carried out on the platform provided with high-speed computing capacity (or power). This study establishes the "cloud computing platform of drugs" mainly based on the concept of SaaS service level of cloud computing. The establishment of cloud computing platform derives mainly from the Distributed computing and Grid computing. By highly efficient and flexible computing methods, we can provide users with efficient integrations, database of connecting the drugs of small molecules, methods of molecular bonding, molecular mechanics and quantum mechanics, and select the appropriate candidate drug from millions of small molecules of drugs. In recent years, the super-resistant bacteria which contain NDM-1 and other genetic fragments have been emerged one after another. The World Health Organization has raised a serious warning that the abuse and misuse of antibiotics have resulted in that hundreds of thousands patients become incurable because of the problem of drug resistance. The world is on the verge of the hopeless "Post-Antibiotic Era", and the relevant industries should make a move to accelerate the development of new antibiotics, so as to slow down the deterioration of the problem of drug resistance. Therefore, the result of this study plays a decisive role in practice.
    關聯: 計畫編號:NSC102-2221-E041-011
    計畫年度:102;起迄日期:2013-08-01~2014-07-31
    Appears in Collections:[資訊管理系] 科技部計畫

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