| 摘要 |
<P>PROBLEM TO BE SOLVED: To provide a synthetic pathway-developing method to automatically rank and select the optimum synthetic pathway among a plurality of synthetic pathways proposed for the desired compound to be synthesized and to provide a synthetic pathway-developing apparatus. <P>SOLUTION: Activation energy values of a plurality of synthetic pathways for the desired compound to be synthesized are calculated from data including the structure and energy of a transition state of a chemical reaction obtained from a quantum chemical calculation, the synthetic yield is estimated from the data of a yield estimation formula on the synthetic reaction to the multiple synthetic pathways of the desired compound to be synthesized, a synthetic pathway ranking formula is constructed from the activation energy and the synthetic yield and the optimum synthetic pathway for the synthesis of the desired compound is ranked and selected. <P>COPYRIGHT: (C)2008,JPO&INPIT |
