Datasets:
license: cc-by-4.0
task_categories:
- tabular-classification
- graph-ml
- text-classification
tags:
- chemistry
- biology
- medical
pretty_name: CYP P450 3A4 Inhibition, Veith et al.
size_categories:
- 10K<n<100K
configs:
- config_name: default
data_files:
- split: train
path: tdc_cyp3a4_veith.csv
CYP P450 3A4 Inhibition, Veith et al.
CYP P450 3A4 Inhibition dataset by Veith et al., part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict the binding results for a set of inhibitors of CYP3A4 enzyme, part of cytochromes P450 family.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | classification |
| Total samples | 12328 |
| Recommended split | scaffold |
| Recommended metric | AUROC |
References
[1] Veith, Henrike, et al. "Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries" Nature Biotechnology 27.11 (2009): 1050-1055 https://www.nature.com/articles/nbt.1581
[2] Huang, Kexin et al. "Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development." Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks (Vol. 1), 2021 https://datasets-benchmarks-proceedings.neurips.cc/paper/2021/hash/4c56ff4ce4aaf9573aa5dff913df997a-Abstract-round1.html