license: unknown
task_categories:
- tabular-classification
- graph-ml
- text-classification
tags:
- chemistry
- biology
- medical
pretty_name: TDC Carcinogens Lagunin
size_categories:
- n<1K
configs:
- config_name: default
data_files:
- split: train
path: tdc_carcinogens_lagunin.csv
TDC Carcinogens Lagunin
Carcinogens Lagunin dataset dataset [1] [2], part of TDC [3] benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict whether the drug is a carcinogen.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | classification |
| Total samples | 280 |
| Recommended split | scaffold |
| Recommended metric | AUROC |
References
[1] Lagunin, Alexey, et al. Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT" QSAR & Combinatorial Science 28.8 (2009): 806-810 https://doi.org/10.1002/qsar.200860192
[2] Cheng, Feixiong, et al. "admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties" Journal of Chemical Information and Modeling 52.11 (2012): 2840-2847 https://doi.org/10.1021/ci300367a
[3] Huang, Kexin, et al. "Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development" Proceedings of Neural Information Processing Systems, NeurIPS Datasets and Benchmarks, 2021 https://openreview.net/forum?id=8nvgnORnoWr