Evaluating and clustering retrosynthesis pathways with learned strategy

With recent advances in the computer-aided synthesis planning (CASP) powered by data science and machine learning, modern CASP programs can rapidly identify thousands of potential pathways for a given target molecule. However, the lack of a holistic pathway evaluation mechanism makes it challenging...

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Veröffentlicht in:	Chemical science (Cambridge) 2020-11, Vol.12 (4), p.1469-1478
Hauptverfasser:	Mo, Yiming, Guan, Yanfei, Verma, Pritha, Guo, Jiang, Fortunato, Mike E, Lu, Zhaohong, Coley, Connor W, Jensen, Klavs F
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Clustering Machine learning Model accuracy
Online-Zugang:	Volltext
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