Understand
Retrosynthesis is a technique to plan the chemical synthesis of organic molecules, for example drugs, agro- and fine chemicals.
- In retrosynthesis, a search tree is built by analysing molecules recursively and dissecting them into simpler molecular building blocks until one obtains a set of known building blocks.
- The search space is intractably large, and it is difficult to determine the value of retrosynthetic positions.
- Here, we propose to model retrosynthesis as a Markov Decision Process.
Built on
The Logic of Chemical Synthesis
EJ Corey and XM Cheng · 1989
Earlier work this paper cites.
Computer-aided organic synthesis
Matthew H Todd · 2005
Earlier work this paper cites.
A survey of monte carlo tree search methods
Cameron B Browne, Edward Powley, Daniel Whitehouse, Simon M Lucas, Peter I Cowling, Philipp Rohlfshagen, Stephen Tavener, Diego Perez, Spyridon Samothrakis, and Simon Colton · 2012
Earlier work this paper cites.
Generic strategies for chemical space exploration
Jakob L Andersen, Christoph Flamm, Daniel Merkle, and Peter F Stadler · 2014
Earlier work this paper cites.
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Training very deep networks
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Neural-symbolic machine-learning for retrosynthesis and reaction prediction
Marwin HS Segler and Mark P Waller
Cited in the paper.
Modelling chemical reasoning to predict and invent reactions
Marwin HS Segler and Mark P Waller
Cited in the paper.
Then
Computer-assisted synthetic planning: The end of the beginning
Sara Szymkuć, Ewa P Gajewska, Tomasz Klucznik, Karol Molga, Piotr Dittwald, Michał Startek, Michał Bajczyk, and Bartosz A Grzybowski · 2016
Later among the works it cites.
Reaxys is a registered trade mark of RELX Intellectual Properties SA, used under license, 2017
Reaxys · 2017
Closest in time.
Generating focussed molecule libraries for drug discovery with recurrent neural networks
Marwin HS Segler, Thierry Kogej, Christian Tyrchan, and Mark P Waller · 2017
Closest in time.
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