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 flexible implementation of MCTS with CGRTools under the hood. Developed at University of Strasbourg
Current state-of-the-art achieved by any version of this algorithm.
95% CI: [6.9%, 16.9%]
Top-1 Accuracy achieved by SynPlanner NMCS (v1.3.2)
95% CI: [14.4%, 26.3%]
Top-10 Accuracy achieved by SynPlanner MCTS Val (v1.3.2)
95% CI: [9.8%, 15.6%]
Top-1 Accuracy achieved by SynPlanner MCTS Val (v1.3.2)
95% CI: [17.6%, 24.8%]
Top-10 Accuracy achieved by SynPlanner NMCS (v1.3.2)
| version | slug | description | prediction runs | date added |
|---|---|---|---|---|
v1.3.2 | synp-m-v1-3-2 | — | 6 runs | 2 days ago |
v1.2.0 | synp-m-v1-2-0 | — | 8 runs | 2 days ago |
| version | slug | description | prediction runs | date added |
|---|---|---|---|---|
v1.3.2 | synp-mv-v1-3-2 | — | 6 runs | 2 days ago |
v1.2.0 | synp-v-v1-2-0 | — | 8 runs | 2 days ago |
| version | slug | description | prediction runs | date added |
|---|---|---|---|---|
v1.3.2 | synp-nm-v1-3-2 | — | 6 runs | 2 days ago |
if you use this model in your work, cite it as
@article{synplanner_2024,
author = {Akhmetshin, Tagir and Zankov, Dmitry and Gantzer, Philippe and Babadeev, Dmitry and Pinigina, Anna and Madzhidov, Timur and Varnek, Alexandre},
title = {SynPlanner: An End-to-End Tool for Synthesis Planning},
journal = {Journal of Chemical Information and Modeling},
volume = {65},
number = {1},
pages = {15-21},
year = {2025},
doi = {10.1021/acs.jcim.4c02004},
note ={PMID: 39739735},
URL = {https://doi.org/10.1021/acs.jcim.4c02004},
eprint = {https://doi.org/10.1021/acs.jcim.4c02004}
}