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J-GLOBAL ID：201902249230646241   Reference number：19A0865100

Structure-based virtual screening for insect ecdysone receptor ligands using MM/PBSA

MM/PBSAを用いた昆虫エクジソン受容体リガンドの構造に基づく仮想スクリーニング【JST・京大機械翻訳】

Author (10)： Horoiwa Shinri (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan) ,  Yokoi Taiyo (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan) ,  Masumoto Satoru (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan) ,  Minami Saki (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan) ,  Ishizuka Chiharu (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan) ,  Kishikawa Hidetoshi (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan) ,  Ozaki Shunsuke (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan) ,  Kitsuda Shigeki (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan) ,  Nakagawa Yoshiaki (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan) ,  Miyagawa Hisashi (Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan)
Material： Bioorganic & Medicinal Chemistry  (Bioorganic and Medicinal Chemistry)
Volume： 27  Issue： 6  Page： 1065-1075  Publication year： 2019 
JST Material Number： W0556A  ISSN： 0968-0896  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Abstract/Point： The ecdysone receptor (EcR) is...

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Thesaurus term： database ,  molting hormone ,  insecticide ,  steric conformation ,  structural optimization ,  free energy ,  lead compound ,  combining activity ,  nuclear receptor ,  *virtual screening ,  *receptor ligand ,  *Insecta ,  modification ,  *Arthropoda ,  *invertebrate ,  sterol ,  enone ,  alicyclic alcohol ,  alicyclic ketone ,  hydroxy ketone ,  polyol ,  secondary alcohol
Semi thesaurus term： *Insecta , 【Automatic Indexing@JST】

Author keywords (5)： Ecdysone receptor ,  Free energy calculation ,  MM/PBSA ,  Molecular dynamics ,  Virtual screening

JST classification (2)： Structure-activity relationship of drugs  (GV01050B) ,  Synthesis of drugs  (GV01030F)

Substance index (2)： 20-Hydroxyecdysone ,  Ecdysone

Terms in the title (5)： PBSA ,  昆虫 ,  エクジソン受容体 ,  リガンド ,  仮想スクリーニング