Multi-step reaction prediction system for drug design

Abstract

In the exploratory synthetic research in the medicinal chemistry, it aimed at considering as an aid of a synthetic design by predicting synthesizable new compounds comprehensively using the knowledge bases of organic reactions. For this purpose, it used as forward-reaction prediction engine the Reaction Estimation System Using Knowledge base, RESUK, based on the synthetic reaction knowledge base, currently developed at Funatsu laboratory. In this research, we have developed the system which predict the comprehensive synthesizable new products by multi-step reactions from arbitrary start compounds, and visualize the predicted synthetic tree. As a problem assumed here, the number of the predicted products and their reaction schemes becomes huge (explosion of combination). For this reason, the post-evaluation system which evaluates the predicted products and reaction schemes by indices specified by the user, such as the structure feature of a product and yield, performs prioritization and sort. Furthermore, we developed the visualization tool for displaying intelligibly a vast quantity of products and their synthetic tree.