CompRet: A comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration

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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. [Figure not available: see fulltext.]

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Shibukawa, R., Ishida, S., Yoshizoe, K., Wasa, K., Takasu, K., Okuno, Y., … Tsuda, K. (2020). CompRet: A comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration. Journal of Cheminformatics, 12(1). https://doi.org/10.1186/s13321-020-00452-5

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