Abstract
It has been possible to practically use the computer-assisted synthesis design system such as AIPHOS and EROS in order to create synthetic routes of compounds. However, these systems produce many synthesis routes without giving information on which route should be applied first in experiments. It is common knowledge that transition states are keys for how to estimate easiness of chemical reactions and computational chemistry delivers that answer. However, it usually takes long time to obtain such information if organic chemists try to perform theoretical calculations by themselves. Thus, few organic chemists can use theoretical calculations in order to rank the synthetic routes for their experiments. In the present study, we developed a new system which makes it possible to rank the route easily by using a data base. The data base system, called "Data Base for Transition States, TSDB", combines computational and information chemistry. This paper describes the concept of TSDB and how to use it for ranking synthesis routes which a computer-assisted synthesis route design system such as AIPHOS and TOSP system creates.
