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Datasets:
scikit-fingerprints
/
TDC_pampa_ncats

Tasks:
Tabular Classification
Graph Machine Learning
Text Classification
Modalities:
Text
Formats:
csv
Size:
1K - 10K
Tags:
chemistry
biology
medical
Libraries:
Datasets
pandas
License:
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SMILES
string
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TDC PAMPA NCATS

PAMPA NCATS dataset [1], part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library.

NCATS subset of PAMPA dataset.

PAMPA (parallel artificial membrane permeability assay) is an assay to evaluate drug permeability across the cellular membrane. The task models only the passive membrane diffusion. This is “NCATS” subset of the dataset created at National Center for Advancing Translational Sciences (NCATS).

This dataset is a part of “absorption” subset of ADME tasks.

Characteristic Description
Tasks 1
Task type classification
Total samples 2034
Recommended split scaffold
Recommended metric AUROC

References

[1] Meng, F., Xi, Y., Huang, J. & Ayers, P. W. "A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors" Sci Data 8, 289 (2021). https://doi.org/10.1038/s41597-021-01069-5

[2] 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

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Size of downloaded dataset files:
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Size of the auto-converted Parquet files:
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Number of rows:
2,034