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 suggests possible precursors by utilizing a library of known reaction templates. The software is fast and can typically find a solution in less than 10 s and perform a complete search in less than 1 min. Moreover, the development of the code was guided by a range of software engineering principles such as automatic testing, system design and continuous integration leading to robust software with high maintainability. Finally, the software is well documented to make it suitable for beginners. The software is available at http://www.github.com/MolecularAI/aizynthfinder.

Details

Title
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning
Author
Genheden Samuel 1 ; Thakkar Amol 2 ; Chadimová Veronika 3 ; Reymond Jean-Louis 4 ; Engkvist Ola 3 ; Bjerrum Esben 3   VIAFID ORCID Logo 

1  R&D, AstraZeneca Gothenburg, Hit Discovery, Discovery Sciences, Mölndal, Sweden 
2  R&D, AstraZeneca Gothenburg, Hit Discovery, Discovery Sciences, Mölndal, Sweden; University of Bern, Department of Chemistry and Biochemistry, Bern, Switzerland (GRID:grid.5734.5) (ISNI:0000 0001 0726 5157) 
3  R&D, AstraZeneca Gothenburg, Hit Discovery, Discovery Sciences, Mölndal, Sweden (GRID:grid.5734.5) 
4  University of Bern, Department of Chemistry and Biochemistry, Bern, Switzerland (GRID:grid.5734.5) (ISNI:0000 0001 0726 5157) 
Publication year
2020
Publication date
Dec 2020
Publisher
Springer Nature B.V.
e-ISSN
1758-2946
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1186/s13321-020-00472-1
ProQuest document ID
2473384329
Copyright
© The Author(s) 2020. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.