著者

Kenji Hori Aki Hasegawa Noriaki Okimoto Suzuko Yamazaki

出版者

Division of Chemical Information and Computer Sciences The Chemical Society of Japan

雑誌

Journal of Computer Aided Chemistry (ISSN:13458647)

巻号頁・発行日

vol.20, pp.50-55, 2019 (Released:2019-12-26)

参考文献数

18

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Information of transition states of similar reactions is the key to locating those of unknown reactions. In order to utilize this feature, we are constructing a database, called QMRDB, which gathers results of quantum mechanical calculations for elementary reactions as well as those for related molecules. Another database (TSDB) stores information of name reactions in organic synthesis. Retrieval results from these databases are used for analyzing reaction mechanisms which have not been experimentally examined. We developed a cloud system managing both the two databases and theoretical calculations. The present paper describes the summary of the TSDB cloud system and how to use it to perform in silico screenings for synthesizing drug candidates.