Genheden, Samuel; Thakkar, Amol; Chadimová, Veronika; Reymond, Jean-Louis; Engkvist, Ola; Bjerrum, Esben (2020). AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. Journal of cheminformatics, 12(1) Springer 10.1186/s13321-020-00472-1
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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.
Item Type: |
Journal Article (Original Article) |
|---|---|
Division/Institute: |
08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
UniBE Contributor: |
Thakkar, Amol Vijay, Reymond, Jean-Louis |
Subjects: |
500 Science > 570 Life sciences; biology 500 Science > 540 Chemistry 500 Science |
ISSN: |
1758-2946 |
Publisher: |
Springer |
Language: |
English |
Submitter: |
Sandra Tanja Zbinden Di Biase |
Date Deposited: |
19 Jan 2021 09:07 |
Last Modified: |
05 Dec 2022 15:42 |
Publisher DOI: |
10.1186/s13321-020-00472-1 |
BORIS DOI: |
10.48350/148886 |
URI: |
https://boris.unibe.ch/id/eprint/148886 |
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