metadata
license: cc-by-4.0
task_categories:
- tabular-regression
- tabular-classification
tags:
- chembl
- fibrosis
- ask1
- map3k5
- drug-discovery
- cheminformatics
- qsar
- machine-learning
- graph-ml
pretty_name: ChEMBL ASK1 Fibrosis Dataset
🧪 ChEMBL ASK1 Fibrosis Dataset
This dataset contains curated bioactivity data for ASK1 (MAP3K5) compounds extracted from ChEMBL, focused on fibrosis-related drug discovery tasks.
The dataset is designed to be machine-learning ready and can be directly used for QSAR modeling, regression, and classification experiments.
🔬 Target Information
- Target Name: ASK1
- Gene Symbol: MAP3K5
- Protein Type: Kinase
- Disease Context: Liver, pulmonary, renal fibrosis
ASK1 plays a key role in stress-activated signaling pathways implicated in fibrotic disease progression.
📦 Dataset Description
Each row corresponds to a compound–target bioactivity record with standardized measurements.
Typical fields include:
- Compound identifiers
- SMILES strings
- Bioactivity type (IC50, Ki, etc.)
- Standardized activity values
- Assay metadata
🤗 How to Load the Dataset
from datasets import load_dataset
dataset = load_dataset("<your-username>/chembl-ask1-fibrosis")
print(dataset)
📊 Intended Uses
- Bioactivity regression (IC50 / Ki prediction)
- Active vs inactive classification
- QSAR modeling
- SMILES-based deep learning
- Graph neural networks
🚫 Limitations
- Data is derived from public ChEMBL assays and may contain experimental noise
- Not suitable for clinical or medical decision-making
- Dataset size is limited to available ASK1-related assays
📜 License
This dataset is released under the Creative Commons Attribution 4.0 (CC BY 4.0) license, in accordance with ChEMBL data usage terms.
📚 Citation
If you use this dataset, please cite:
- ChEMBL database
- This dataset repository on Hugging Face