Evaluating and clustering retrosynthesis pathways with learned strategy

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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Bibliographic Details
Main Authors: Mo, Yiming, Guan, Yanfei, Verma, Pritha, Guo, Jiang, Fortunato, Mike E, Lu, Zhaohong, Coley, Connor W, Jensen, Klavs F
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:English
Published: Royal Society of Chemistry (RSC) 2021
Online Access:https://hdl.handle.net/1721.1/133304

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https://hdl.handle.net/1721.1/133304

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