| license: mit | |
| task_categories: | |
| - tabular-regression | |
| - graph-ml | |
| - text-classification | |
| tags: | |
| - chemistry | |
| - biology | |
| - medical | |
| pretty_name: Biogen ADME Solubility | |
| size_categories: | |
| - 1K<n<10K | |
| configs: | |
| - config_name: default | |
| data_files: | |
| - split: train | |
| path: solubility.csv | |
| # Biogen ADME Solubility | |
| Biogen_ADME_Solubility dataset from the Biogen ADME benchmark [[1]](#1). It is intended to be used through | |
| [scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints) library. | |
| The task is to predict log10 of aqueous solubility at pH 6.8 (in ug/mL) of molecules. | |
| | **Characteristic** | **Description** | | |
| |:------------------:|:-----------------:| | |
| | Tasks | 1 | | |
| | Task type | regression | | |
| | Total samples | 2173 | | |
| | Recommended split | time | | |
| | Recommended metric | MAE | | |
| ## References | |
| <a id="1">[1]</a> | |
| Fang, Cheng, et al. | |
| "Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective" | |
| J. Chem. Inf. Model. 2023, 63, 11, 3263-3274 | |
| https://doi.org/10.1021/acs.jcim.3c00160 | |