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

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 mole...

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Bibliographic Details
Published inJournal of Computer Aided Chemistry Vol. 20; pp. 50 - 55
Main Authors Hori, Kenji, Hasegawa, Aki, Okimoto, Noriaki, Yamazaki, Suzuko
Format Journal Article
LanguageEnglish
Published Division of Chemical Information and Computer Sciences The Chemical Society of Japan 2019
Subjects
drug candidate
fast evaluation of potential reactions
theoretical calculations
Transition state database
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Summary: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.
ISSN:1345-8647
1345-8647
DOI:10.2751/jcac.20.50