Application of a side-reaction evaluation system for synthetic routes designed by AIPHOS

Abstract

Synthetic routes from AIPHOS system are evaluated based on possibility of side-reactions using a newly developed system that recognizes reactive sites by a module for reactive site perception of a reaction prediction system SOPHIA and generates possible products including byproducts according to information on transformations in a reaction database. Some possibilities of side-reactions are predicted and evaluated for several synthetic routes proposed by AIPHOS. The results from the evaluations are visualized by a newly developed graphic user-interface. Applications to synthetic routes for ligand molecules of catalysts in Mitsui Chemicals are also demonstrated.