有機合成化学協会誌
Online ISSN : 1883-6526
Print ISSN : 0037-9980
ISSN-L : 0037-9980
総説および総合論文
in silico合成経路開発—量子化学計算に支援された合成経路開発—
山本 豪紀山口 徹吉村 和明隅本 倫徳堀 憲次
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ジャーナル 認証あり

2012 年 70 巻 7 号 p. 722-730

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We have been investigating a computer aided synthetic route development, i.e., “in silico synthetic route developments (ISSRD)”. Our TSDB (transition state data base) together with remarkable developments of computer technologies made it possible to screen potential synthetic routes from synthetic route design systems (SRDSs) and/or organic chemists before executing trial- and-error experimental works. In the present paper, we summarized the studies concerning with the ISSRD such as successful application to 2,6-dimethylchroman-4-one, usage of TSDB and a method predicting experimental yields of organic reactions. Futures of ISSRD are also discussed.

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© 2012 社団法人 有機合成化学協会
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