AiZynthFinder
AiZynthFinder is a free tool for retrosynthetic planning developed at AstraZeneca that C-CAS researchers contributed to. The default algorithm is based on a Monte Carlo tree search that recursively breaks down a molecule to purchasable precursors. The tree search is guided by a policy that suggests possible precursors by utilizing a neural network trained on a library of known reaction templates. This setup is completely customizable as the tool supports multiple search algorithms and expansion policies.
Publications
- Genheden, S., Thakkar, A., Chadimová, V., Reymond, J.L., Engkvist, O., Bjerrum, E., AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. J. Cheminf. 2020, 12, 70. https://doi.org/10.1186/s13321-020-00472-1
- Saigiridharan, L., Hassen, A.K., Lai, H., Torren-Peraire, P., Engkvist, O. and Genheden, S., 2024. AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application. J. Cheminf. 2024 16..57. https://doi.org/10.1186/s13321-024-00860-x
- Wiest, O., Bauer, C., Helquist, P., Norrby, P.O. and Genheden, S., 2024. Finding relevant retrosynthetic disconnections for stereocontrolled reactions. J. Chem. Inf. Mod. 2024, 64, 5796-5805. https://doi.org/10.1021/acs.jcim.4c00370