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

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

Abstract 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...

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Bibliographic Details
Main Authors: Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, Esben Bjerrum
Format: Article
Language:English
Published: BMC 2020-11-01
Series:Journal of Cheminformatics
Subjects:
Neural network
CASP
Retrosynthesis planning software
Monte Carlo tree-search
Retrosynthesis
Online Access:http://link.springer.com/article/10.1186/s13321-020-00472-1

Internet

http://link.springer.com/article/10.1186/s13321-020-00472-1

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