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

Ryosuke Shibukawa1, Shoichi Ishida2, Kazuki Yoshizoe3

  • 1Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Chiba, Japan.

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|January 12, 2021
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Summary

Computer-assisted synthesis planning (CASP) programs can now provide numerous chemical synthetic routes. A new framework, CompRet, uses a guaranteed enumeration algorithm to recommend diverse synthetic routes, improving chemical reaction network exploration.

Keywords:
Computer-assisted synthesis planningEnumerationRetosynthesis

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Area of Science:

  • Computational Chemistry
  • Organic Synthesis
  • Chemical Informatics

Background:

  • Current computer-assisted synthesis planning (CASP) programs often provide limited synthetic routes.
  • This limitation can exclude desired or alternative pathways for chemists.
  • Exploring a wider range of synthetic routes is crucial for reaction network analysis.

Purpose of the Study:

  • To develop a novel framework for recommending diverse chemical synthetic routes.
  • To implement a mathematically guaranteed enumeration algorithm for comprehensive route discovery.
  • To enhance the capabilities of computer-assisted synthesis planning tools.

Main Methods:

  • Development of the CompRet framework based on chemical reaction networks.
  • Integration of a mathematically guaranteed enumeration algorithm for route listing.
  • Preliminary experimental validation using a known drug synthesis.

Main Results:

  • CompRet successfully enumerates multiple synthetic routes within a chemical reaction network.
  • The framework demonstrated its ability to find alternative synthetic routes, as shown in the cetirizine synthesis example.
  • The proposed algorithm provides a mathematically sound method for route discovery.

Conclusions:

  • CompRet offers a robust solution for generating a comprehensive set of chemical synthetic routes.
  • The framework is expected to improve the efficiency and scope of synthesis planning searches.
  • CompRet facilitates the development of interactive CASP tools for chemists.