Art

J-GLOBAL ID：202002277424142724   Reference number：20A0969551

[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Fast Evaluation of Potential Synthesis Routes Using Transition State Database(TSDB)

「船津公人教授名誉賞受賞特集」遷移状態データベース(TSDB)を用いた潜在的合成ルートの高速評価

Author (4)： Hori Kenji (Division of Materials Science, Graduate School of Science and Technology for Innovation, Yamaguchi University) ,  Hasegawa Aki (Laboratory for Computational Molecular Design, RIKEN Center for Biosystems Dynamics Research (BDR)) ,  Okimoto Noriaki (Laboratory for Computational Molecular Design, RIKEN Center for Biosystems Dynamics Research (BDR)) ,  Yamazaki Suzuko (Division of Earth Science, Biology, and Chemistry, Graduate School of Science and Technology for Innovation, Yamaguchi University)
Material： Journal of Computer Aided Chemistry (Web)  (JCAC (Web))
Volume： 20  Page： 50-55(J-STAGE)  Publication year： 2019 
JST Material Number： U0067A  ISSN： 1345-8647  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： *transition state ,  *quantum theory ,  calculation ,  theory ,  *reaction mechanism ,  *screening (inspection) ,  computer system (hardware) ,  computer application system ,  *chemical synthesis ,  *database ,  molecular structure ,  organic compound ,  computer network ,  database design ,  cloud ,  *Chemical Databases ,  *organic synthesis ,  theoretical calculation ,  *virtual screening
Semi thesaurus term： *in silico screening ,  drug screening ,  *quantum mechanics

Author keywords (4)： Transition state database ,  fast evaluation of potential reactions ,  theoretical calculations ,  drug candidate

JST classification (2)： Organic reactions in general  (CF02010Q) ,  Database systems  (JD03030U)

Reference (18)：

• K. Funatsu, S. Sasaki, Computer Chemistry Series 2, Kyoritsu Shuppan: Tokyo, Japan, 1994.
• J. Gasteiger, Chim. Ind.,(Milan), 64, 714 (1982).
• Ellen R. Laird and William L. Jorgensen, J. Org. Chem., 55, 9-27(1990).
• H. Yamamoto T. Yamaguchi K. Yoshimura, M. Sumimoto, K. Hori, J. Synth. Org. Chem. Jpn., 70, 722 (2012).
• K. Hori, T. Sadatomi, K. Okano, A. Miyamoto, H. Kuroda, M. Sumimoto, H. Yamamoto, Molecule, 15, 8289 (2010).

Terms in the title (4)： 教授 ,  遷移状態 ,  データベース ,  評価