Automatic knowledge base building for the organic synthesis design program (SECS)

Abstract

SECS (Simulation and Evaluation of Chemical Synthesis) is a retrosynthetic organic synthesis design program. Building a large knowledge base is required in order to solve important synthesis problems in industry. We developed a method that automatically builds a large ALCHEM transform library. Fifteen thousand reactions have been built. These were modified and reorganized into a form usable by SECS. At the same time, we added an additional strategy generation function to the SECS strategy module. We present our method and an example of a SECS analysis of a target molecule using our large ALCHEM knowledge base.