Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning

Susanne Sauer, Hans Matter, Gerhard Hessler, Christoph Grebner. Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning. Journal of Chemical Information and Computer Sciences, 63(18):5709-5726, September 2023. [doi]

Authors

Susanne Sauer

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Hans Matter

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Gerhard Hessler

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Christoph Grebner

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