CompRet: A Comprehensive Recommendation Framework for Chemical Synthesis Planning with Algorithmic Enumeration

14 May 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


In computer-assisted synthesis planning (CASP) programs, providing chemical synthetic routes as many as possible is essential for considering optimal and alternative routes in a chemical reaction network. As the majority of CASP programs have been designed to provide one or a few optimal routes, it is likely that desired one will not be included. To avoid this, an exact algorithm that lists possible synthetic routes from the chemical reaction network is required, alongside a recommendation of synthetic routes that meet specified criteria based on chemist's objectives. Herein, we propose a chemical-reaction-network-based synthetic route recommendation framework called "CompRet" with a mathematically guaranteed enumeration algorithm. In a preliminary experiment, CompRet was shown to successfully provide alternative routes for a known antihistaminic drug, cetirizine. CompRet is expected to promote desirable enumeration-based chemical synthesis searches and aid the development of an interactive CASP framework for chemists.


retrosynthetic analysis
Enumeration algorithms
synthesis planning program
mathematical proof
search algorithm

Supplementary materials

SI 0514


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