Journal of Computer Aided Chemistry
Online ISSN : 1345-8647
ISSN-L : 1345-8647
[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Fast Evaluation of Potential Synthesis Routes Using Transition State Database(TSDB)
Kenji HoriAki HasegawaNoriaki OkimotoSuzuko Yamazaki
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2019 Volume 20 Pages 50-55

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Abstract

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.

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© 2019 The Chemical Society of Japan
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