jablonkagroup/BBBP
Dataset Details Dataset Description The blood-brain barrier penetration (BBBP) dataset is designed for the modeling and prediction of barrier permeability. As a membrane separating circulating blood and brain extracellular fluid, the blood-brain barrier blocks most drugs, hormones, and neurotransmitters. Thus penetration of the barrier forms a long-standing issue in the development of drugs targeting the central nervous system. This dataset includes binary labels… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/BBBP.
Dataset Details
Dataset Description
The blood-brain barrier penetration (BBBP) dataset is designed for the modeling and prediction of barrier permeability. As a membrane separating circulating blood and brain extracellular fluid, the blood-brain barrier blocks most drugs, hormones, and neurotransmitters. Thus penetration of the barrier forms a long-standing issue in the development of drugs targeting the central nervous system. This dataset includes binary labels for over 2000 compounds on their permeability properties.
- Curated by:
- License: CC BY 4.0
Dataset Sources
- corresponding publication
- data source
Citation
<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->
BibTeX:
@article{doi:10.1021/ci300124c,
author = {Martins, Ines Filipa and Teixeira, Ana L. and Pinheiro, Luis and Falcao, Andre O.},
title = {A Bayesian Approach to in Silico Blood-Brain Barrier Penetration Modeling},
journal = {Journal of Chemical Information and Modeling},
volume = {52},
number = {6},
pages = {1686-1697},
year = {2012},
doi = {10.1021/ci300124c},
URL = {https://doi.org/10.1021/ci300124c},
eprint = {https://doi.org/10.1021/ci300124c}}