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Reinforcement Learning for Bioretrosynthesis.

Mathilde Koch1, Thomas Duigou1, Jean-Loup Faulon1,2,3

  • 1Micalis Institute, INRA, AgroParisTech , Université Paris-Saclay , 78350 Jouy-en-Josas , France.

ACS Synthetic Biology
|December 17, 2019
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Summary
This summary is machine-generated.

This study introduces RetroPath RL, an AI tool using Monte Carlo Tree Search for metabolic engineering. It accelerates the discovery of greener chemical production pathways by exploring bioretrosynthesis.

Keywords:
Monte Carlo Tree Searchmetabolic engineeringpathway designreinforcement learningretrosynthesis

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Area of Science:

  • Biotechnology
  • Computational Biology
  • Synthetic Biology

Background:

  • Metabolic engineering seeks sustainable chemical production but faces long, costly R&D cycles.
  • Efficient computational tools are crucial for navigating the vast chemical biosynthetic space.
  • Current methods require improvement for exploring bioretrosynthesis pathways.

Purpose of the Study:

  • To develop an AI-driven tool for exploring bioretrosynthesis.
  • To accelerate the design of metabolic engineering pathways.
  • To reduce the cost and time associated with discovering new chemical production routes.

Main Methods:

  • Utilized artificial intelligence, specifically Monte Carlo Tree Search (MCTS) reinforcement learning.
  • Employed chemical similarity as a guiding principle within the MCTS algorithm.
  • Implemented the approach in an open-source command-line tool named RetroPath RL.
  • Developed a feature for suggesting media supplements for enzymatic synthesis.

Main Results:

  • Validated RetroPath RL on a curated dataset of 20 experimental pathways.
  • Demonstrated efficacy on a larger dataset comprising 152 successful metabolic engineering projects.
  • Successfully explored the bioretrosynthesis space, identifying potential production pathways.

Conclusions:

  • RetroPath RL offers an efficient AI-based solution for metabolic engineering pathway design.
  • The tool aids in accelerating the discovery of greener chemical production methods.
  • The inclusion of media supplement suggestions enhances the practical applicability of the tool.