Development of the client/server styled-reaction design system with the reaction evaluation function

Abstract

We have been developing three different types of organic synthesis design systems (AIPHOS, KOSP, TOSP). On the other hand, in order to evaluate the synthetic pathways proposed by these systems, the reaction evaluation system based on prediction of reaction by-product also has been developed. This system can evaluate synthetic pathway with attention to the reaction condition and the safety of by-product. Then, we developed the Client/Server (C/S) system integrated with three organic synthesis design systems and the reaction evaluation system. This C/S system can operate three organic synthesis design systems and the reaction evaluation system through the common user-interface. In this work, we developed the function of reaction prediction between two reactants and the function of sorting reaction pathways with attention to reaction site or reaction condition. Consequently, the reaction evaluation system becomes possible to evaluate the reaction pathways generated by organic synthesis design sysytems with attention to reaction by-products or reaction condition.