抄録
There are many reports concerning with computer-assisted prediction of the chemical reactions. They usually used statistical methods such as PLS on the basis of experimental results and entries of HOMO and/or LUMO from molecular orbital calculations. However, parameters for reactions such as activation energies, stability of intermediates were out of consideration since then evaluation is very difficult. In this report, we investigated the a method combined semi-empirical MO calculation and GA-PLS method for prediction of chemical reaction yield, and applied the method to predict yields of aromatic nucleophilic substitution reaction on Quinolone derivatives.
