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jablonkagroup/herg_karim_et_al

Dataset Details Dataset Description A integrated Ether-à-go-go-related gene (hERG) dataset consisting of molecular structures labelled as hERG (<10uM) and non-hERG (>=10uM) blockers in the form of SMILES strings was obtained from the DeepHIT, the BindingDB database, ChEMBL bioactivity database, and other literature. Curated by: License: CC BY 4.0 Dataset Sources corresponding publication Data source Citation BibTeX:… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/herg_karim_et_al.

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Dataset Details

Dataset Description

A integrated Ether-à-go-go-related gene (hERG) dataset consisting of molecular structures labelled as hERG (<10uM) and non-hERG (>=10uM) blockers in the form of SMILES strings was obtained from the DeepHIT, the BindingDB database, ChEMBL bioactivity database, and other literature.

  • —Curated by:
  • —License: CC BY 4.0

Dataset Sources

Citation

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BibTeX:

bibtex
@article{Karim2021,
doi = {10.1186/s13321-021-00541-z},
url = {https://doi.org/10.1186/s13321-021-00541-z},
year = {2021},
month = aug,
publisher = {Springer Science and Business Media LLC},
volume = {13},
number = {1},
author = {Abdul Karim and Matthew Lee and Thomas Balle and Abdul Sattar},
title = {CardioTox net: a robust predictor for hERG channel blockade
based on deep learning meta-feature ensembles},
journal = {Journal of Cheminformatics}