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

preprint
submitted on 13.05.2020 and posted on 14.05.2020 by Ryosuke Shibukawa, Shoichi Ishida, Kazuki Yoshizoe, Kunihiro Wasa, Kiyosei Takasu, Yasushi Okuno, Kei Terayama, Koji Tsuda
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.

History

Email Address of Submitting Author

terayama@yokohama-cu.ac.jp

Institution

Yokohama City University

Country

Japan

ORCID For Submitting Author

0000-0003-3914-248X

Declaration of Conflict of Interest

There are no conflicts of interest to declare.

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