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J-GLOBAL ID：201702223749394689   Reference number：17A0990222

Quantitative Structure-activity Relationship (QSAR) Models for Docking Score Correction

ドッキングスコア補正のための定量的構造活性相関(QSAR)モデル【Powered by NICT】

Author (8)： 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) ,  Yamasaki Satoshi (Technology Research Association for Next-Generation Natural Products Chemistry, 2-3-26, Aomi, Koto-ku, Tokyo, 135-0064, Japan) ,  Yasumatsu Isao (Technology Research Association for Next-Generation Natural Products Chemistry, 2-3-26, Aomi, Koto-ku, Tokyo, 135-0064, Japan) ,  Yasumatsu Isao (Daiichi Sankyo RD Novare Co., Ltd., 1-16-13, Kita-Kasai, Edogawa-ku, Tokyo, 134-8630, Japan) ,  Takeuchi Koh (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) ,  Kurosawa Takashi (Technology Research Association for Next-Generation Natural Products Chemistry, 2-3-26, Aomi, Koto-ku, Tokyo, 135-0064, Japan) ,  Kurosawa Takashi (Hitachi Solutions East Japan, 12-1 Ekimaehoncho, Kawasaki-ku, Kanagawa, 210-0007, Japan) ,  Nakamura Haruki (Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, 565-0871, Japan)
Material： Molecular Informatics
Volume： 36  Issue： 1-2  Page： ROMBUNNO.201600013  Publication year： 2017 
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： In order to improve docking sc...

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Thesaurus term： *Quantitative Structure-Activity Relationship ,  regression model ,  affinity ,  database ,  similarity ,  *model ,  prediction model ,  linearity ,  Proteins ,  *docking ,  linear regression model ,  Linear Models ,  weight ,  binding free energy ,  docking simulation

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

JST classification (3)： Enzyme in general  (EB09010D) ,  Other pollutants  (SB05040W) ,  Structure-activity relationship of drugs  (GV01050B)

Terms in the title (5)： ドッキング ,  スコア ,  定量的構造活性相関 ,  QSAR ,  モデル