| | --- |
| | license: unknown |
| | task_categories: |
| | - tabular-classification |
| | - graph-ml |
| | - text-classification |
| | tags: |
| | - chemistry |
| | - biology |
| | - medical |
| | pretty_name: TDC Caco-2 Wang |
| | size_categories: |
| | - n<1K |
| | configs: |
| | - config_name: default |
| | data_files: |
| | - split: train |
| | path: tdc_caco2_wang.csv |
| | --- |
| | # TDC Caco-2 Wang |
| |
|
| | Caco-2 Wang 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 the rate at which drug passes through Caco-2 cells that serve as in vitro simulation of human intestinal tissue. |
| |
|
| | This dataset is a part of "absorption" subset of ADME tasks. |
| |
|
| | | **Characteristic** | **Description** | |
| | |:------------------:|:------------------------:| |
| | | Tasks | 1 | |
| | | Task type | regression | |
| | | Total samples | 910 | |
| | | Recommended split | scaffold | |
| | | Recommended metric | MAE | |
| |
|
| | ## References |
| | <a id="1">[1]</a> |
| | Wang, NN, et al. |
| | "ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting" |
| | Journal of Chemical Information and Modeling 2016 56 (4), 763-773 |
| | https://doi.org/10.1021/acs.jcim.5b00642 |
| |
|
| | <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 |
