“Ring Breaker”: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Ring systems in pharmaceuticals, agrochemicals, and dyes are ubiquitous chemical motifs. While the synthesis of common ring systems is well described and novel ring systems can be readily and computationally enumerated, the synthetic accessibility of unprecedented ring systems remains a challenge. “...

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Veröffentlicht in:	Journal of medicinal chemistry 2020-08, Vol.63 (16), p.8791-8808
Hauptverfasser:	Thakkar, Amol, Selmi, Nidhal, Reymond, Jean-Louis, Engkvist, Ola, Bjerrum, Esben Jannik
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Techniques, Synthetic - methods Databases, Chemical Heterocyclic Compounds - chemical synthesis Hydrocarbons, Cyclic - chemical synthesis Neural Networks, Computer
Online-Zugang:	Volltext
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