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Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning

Computer aided synthesis planning (CASP) is part of a suite of artificial intelligence (AI) based tools that are able to propose synthesis routes to a wide range of compounds. However, at present they are too slow to be used to screen the synthetic feasibility of millions of generated or enumerated...

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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Thakkar, Amol, Chadimová, Veronika, Bjerrum, Esben Jannik, Engkvist, Ola, Reymond, Jean-Louis
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society of Chemistry 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8179384/
https://ncbi.nlm.nih.gov/pubmed/34164104
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc05401a
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