The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning
Open accessAbstract
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 .
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Exploring Network Structure, Dynamics, and Function Using NetworkX
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ZINC 15 – Ligand Discovery for Everyone
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A Survey of Monte Carlo Tree Search Methods
Browne, C. B., Powley, E., Whitehouse, D., Lucas, S. M., Cowling, P. I., Rohlfshagen, P., Tavener, S., Perez, D., Samothrakis, S., & Colton, S. (2012) · IEEE Transactions on Computational Intelligence and AI in Games · doi:10.1109/tciaig.2012.2186810 · Cited by 2,970
Planning chemical syntheses with deep neural networks and symbolic AI
Segler, M. H. S., Preuss, M., & Waller, M. P. (2018) · Nature · doi:10.1038/nature25978 · Cited by 1,847
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Artificial intelligence to deep learning: machine intelligence approach for drug discovery
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Metadata
- Authors
- Genheden, S., Thakkar, A., Chadimová, V., Reymond, J.-L., Engkvist, O., & Bjerrum, E.
- Venue
- Journal of Cheminformatics
- Published
- 2020-11-17
- Volume
- 12
- Issue
- 1
- Pages
- 70-70
- ISSN
- 1758-2946 (ISSN-L)
- OpenAlex
- W3101155908
- Cited by
- 378
- References
- 7
- FWCI
- 17.39
- Type
- journal article
- Language
- en
- Open access
- gold
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- Genheden, S., Thakkar, A., Chadimová, V., Reymond, J.-L., Engkvist, O., & Bjerrum, E. (2020). AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. Journal of Cheminformatics. https://doi.org/10.1186/s13321-020-00472-1
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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