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Learning to Plan Chemical Syntheses
Marwin H. S. Segler, Mike Preuss, Mark P. Waller
From medicines to materials, small organic molecules are indispensable for human well-being. To plan their syntheses, chemists employ a problem solving technique called retrosynthe…
Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies
Marwin Segler, Mike Preuß, Mark P. Waller
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 analysi…
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan +1
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neur…