Art

J-GLOBAL ID：201802241635633159   Reference number：18A1352010

Prediction of Protein-compound Binding Energies from Known Activity Data: Docking-score-based Method and its Applications

既知の活性データからの蛋白質-化合物結合エネルギーの予測:ドッキングスコアに基づく方法とその応用【JST・京大機械翻訳】

Author (5)： Fukunishi Yoshifumi (Molecular Profiling Research Center for Drug Discovery (molprof), National Institute of Advanced Industrial Science and Technology (AIST), 2-3-26, Aomi, Koto-ku, Tokyo, 135-0064, Japan) ,  Yamashita Yasunobu (Technology Research Association for Next-Generation Natural Products Chemistry, 2-3-26, Aomi, Koto-ku, Tokyo, 135-0064, Japan) ,  Mashimo Tadaaki (Technology Research Association for Next-Generation Natural Products Chemistry, 2-3-26, Aomi, Koto-ku, Tokyo, 135-0064, Japan) ,  Mashimo Tadaaki (IMSBIO Co., Ltd., Owl Tower, 4-21-1, Higashi-Ikebukuro, Toshima-ku, Tokyo, 170-0013, Japan) ,  Nakamura Haruki (Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, 565-0871, Japan)
Material： Molecular Informatics
Volume： 37  Issue： 6-7  Page： e1700120  Publication year： 2018 
JST Material Number： W2686A  ISSN： 1868-1743  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： We used protein-compound docki...

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Thesaurus term： free energy ,  *binding energy ,  interaction ,  *forecast ,  *docking ,  receptor ,  *Proteins ,  Quantitative Structure-Activity Relationship ,  prediction model ,  matrix metalloproteinase ,  binding free energy ,  docking simulation ,  kinase ,  model
Semi thesaurus term： *スコア ,  阻害剤 , 【Automatic Indexing@JST】

Author keywords (4)： Binding free energy ,  ChEMBL ,  Docking score ,  Protein-compound docking

JST classification (2)： Basic research of enzyme preparations and enzyme inhibitor preparations  (GW21010W) ,  Molecular and genetic information processing  (JE15040B)

Terms in the title (7)： 活性 ,  蛋白質 ,  結合エネルギー ,  予測 ,  ドッキング ,  スコア ,  応用