---
license: cc-by-4.0
task_categories:
- tabular-classification
- graph-ml
- text-classification
tags:
- chemistry
- biology
- medical
pretty_name: CYP P450 2D6 Inhibition, Veith et al.
size_categories:
- 10K<n<100K
configs:
- config_name: default
  data_files:
  - split: train
    path: tdc_cyp2d6_veith.csv
---

# CYP P450 2D6 Inhibition, Veith et al.

CYP P450 2D6 Inhibition dataset by Veith et al., part of TDC [[2]](#2) benchmark. It is intended to be used through 
[scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints) library.

The task is to predict the binding results for a set of inhibitors of CYP2D6 enzyme, part of cytochromes P450 family.

| **Characteristic** | **Description** |
|:------------------:|:---------------:|
|        Tasks       |        1        |
|      Task type     |  classification |
|    Total samples   |       1513      |
|  Recommended split |     scaffold    |
| Recommended metric |      AUROC      |

## References
<a id="1">[1]</a> 
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

<a id="2">[2]</a> 
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