---
license: unknown
task_categories:
- tabular-classification
- graph-ml
- text-classification
tags:
- chemistry
- biology
- medical
pretty_name: TDC P-gp Inhibition
size_categories:
- 1K<n<10K
configs:
- config_name: default
  data_files:
  - split: train
    path: tdc_pgp_broccatelli.csv
---
# TDC P-gp Inhibition

P-gp (P-glycoprotein) Inhibition dataset [[1]](#1), 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 whether a molecule inhibits the P-glycoprotein.
P-glycoprotein (P-gp) is an ABC transporter protein involved in intestinal absorption, drug metabolism,
and brain penetration, and its inhibition can seriously alter a drug's bioavailability and safety

| **Characteristic** |     **Description**    |
|:------------------:|:----------------------:|
|        Tasks       |           1            |
|      Task type     |     classification     |
|    Total samples   |         1218           |
|  Recommended split |        scaffold        |
| Recommended metric |         AUROC          |

## References
<a id="1">[1]</a>
Broccatelli et al.
"A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields"
Journal of Medicinal Chemistry, 2011 54 (6), 1740-1751
https://doi.org/10.1021/jm101421d

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