AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

We present the open-source AiZynthFinder software that can be readily used in retrosynthetic planning. The algorithm is based on a Monte Carlo tree search that recursively breaks down a molecule to purchasable precursors. The tree search is guided by an artificial neural network policy that suggests...

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Detalles Bibliográficos
Autores principales: Genheden, Samuel, Thakkar, Amol, Chadimová, Veronika, Reymond, Jean-Louis, Engkvist, Ola, Bjerrum, Esben
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7672904/
https://www.ncbi.nlm.nih.gov/pubmed/33292482
http://dx.doi.org/10.1186/s13321-020-00472-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7672904/
https://www.ncbi.nlm.nih.gov/pubmed/33292482
http://dx.doi.org/10.1186/s13321-020-00472-1

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