2012 年 70 巻 7 号 p. 722-730
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.