Abstract
In computer-assisted synthesis planning (CASP) programs, providing as many chemical synthetic routes 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 the desired one will not be included. To avoid this, an exact algorithm that lists possible synthetic routes within the chemical reaction network is required, alongside a recommendation of synthetic routes that meet specified criteria based on the 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.
Highlights
Since the 1960s, several researchers have proposed computer-assisted chemical synthetic route designs
We propose a computer-assisted synthesis planning (CASP) framework called “CompRet,” which enumerates possible synthetic routes using a novel enumeration algorithm with a theoretical guarantee, and selects useful routes based on several score functions
Proof of enumeration algorithm The proposed algorithm can enumerate all possible routes without loss or duplication from a given chemical reaction network of a target molecule
Summary
Since the 1960s, several researchers have proposed computer-assisted chemical synthetic route designs. The pioneers of CASP, Corey and Wipke, stated the following requirements related to the above strategy in their paper [2]: the program needs to provide as many useful routes as possible, chemists can decide the depth of search or analysis of the synthetic route, and the given routes are evaluated by the chemists. It is well known that evaluation criteria used for the presented synthetic routes depend on the chemist’s situation, objectives, and/or needs [22], such as the early-stage derivatization of hits, optimization of lead compounds, or large-scale synthesis of drug candidates. A desirable framework should provide as many useful routes as possible under specific conditions (e.g., room and high temperatures) and choose multiple reliable routes based on given situations (e.g., drug discovery or drug development stages)
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