Algorithms
Browse retrosynthesis algorithms and their model versions
| Name | Description | Versions |
|---|---|---|
| Version | Instance Name | Description | Prediction Runs | Date Added |
|---|---|---|---|---|
| Version | Instance Name | Description | Prediction Runs | Date Added |
|---|---|---|---|---|
A robust, well-maintained implementation of the MCTS and Retro* algorithms from AstraZeneca.
Current state-of-the-art achieved by any version of this algorithm.
95% CI: [15.0%, 27.5%]
Top-1 Accuracy achieved by AiZynthFinder MCTS (v4.4.0)
95% CI: [33.8%, 48.8%]
Top-10 Accuracy achieved by AiZynthFinder MCTS (v4.4.0)
95% CI: [14.4%, 21.2%]
Top-1 Accuracy achieved by AiZynthFinder MCTS (v4.4.0)
95% CI: [31.6%, 40.0%]
Top-10 Accuracy achieved by AiZynthFinder MCTS (v4.4.0)
| version | slug | description | prediction runs | date added |
|---|---|---|---|---|
v4.4.0 | azf-m-v4-4-0 | — | 8 runs | 2 days ago |
| version | slug | description | prediction runs | date added |
|---|---|---|---|---|
v4.4.0 | azf-mh-v4-4-0 | — | 8 runs | 2 days ago |
| version | slug | description | prediction runs | date added |
|---|---|---|---|---|
v4.4.0 | azf-r-v4-4-0 | — | 8 runs | 2 days ago |
| version | slug | description | prediction runs | date added |
|---|---|---|---|---|
v4.4.0 | azf-rh-v4-4-0 | — | 8 runs | 2 days ago |
if you use this model in your work, cite it as
@Article{aizyn_2020,
author={Genheden, Samuel and Thakkar, Amol and Chadimov{\'a}, Veronika and Reymond, Jean-Louis and Engkvist, Ola and Bjerrum, Esben},
title={AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning},
journal={Journal of Cheminformatics},
year={2020},
month={Nov},
day={17},
volume={12},
number={1},
pages={70},
issn={1758-2946},
doi={10.1186/s13321-020-00472-1},
url={https://doi.org/10.1186/s13321-020-00472-1}
}