scikit-fingerprints/TDC_pampa_ncats
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… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/TDC_pampa_ncats.
TDC PAMPA NCATS
PAMPA NCATS dataset [[1]](#1), part of TDC [[2]](#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.
References
<a id="1">[1]</a> 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
<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