Journal of Computer Aided Chemistry
Online ISSN : 1345-8647
ISSN-L : 1345-8647
A System Fusing Computational and Information Chemistry for Developing New Synthesis Routes of Compounds
Kenzi HoriToru YamaguchiKatsuhiko Okano
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2004 Volume 5 Pages 26-34

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Abstract

Synthesis route design systems have been practically used for more than ten years to create new synthesis routes of compounds. The number of routes diverges for multi-step syntheses as the systems usually offer several routes for each step. It is very difficult for experimental chemists to determine which is the best for the target compound in the created routes. On the other hand, quantum mechanical calculations including searches of transition states (TSs) are very effective to clarify possibility of synthesis routes, i.e., if there is the TS for a route, there is possibility to synthesize the target by using the route and vice versa. Therefore, we should be able to find useful synthesis routes without experiments by fusing computational chemistry which analyzes reaction mechanisms and information chemistry which creates synthesis routes. However, there are few studies concerning with the promising method. In the present study, we described the transition state data base (TSDB) which makes it possible to effectively use the synthesis route system for developing new synthesis routes of compounds.

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© 2004 The Chemical Society of Japan
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