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Computer-Assisted Retrosynthesis Based on Molecular Similarity

[Image: see text] We demonstrate molecular similarity to be a surprisingly effective metric for proposing and ranking one-step retrosynthetic disconnections based on analogy to precedent reactions. The developed approach mimics the retrosynthetic strategy defined implicitly by a corpus of known reac...

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Detalles Bibliográficos
Autores principales:	Coley, Connor W., Rogers, Luke, Green, William H., Jensen, Klavs F.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2017
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5746854/ https://www.ncbi.nlm.nih.gov/pubmed/29296663 http://dx.doi.org/10.1021/acscentsci.7b00355

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