wasitkrish/ChEMBL-ASK1-Fibrosis

🧪 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.

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🔬 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.

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📦 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

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🤗 How to Load the Dataset

from datasets import load_dataset

dataset = load_dataset("<your-username>/chembl-ask1-fibrosis")
print(dataset)

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📊 Intended Uses

• Bioactivity regression (IC50 / Ki prediction)
• Active vs inactive classification
• QSAR modeling
• SMILES-based deep learning
• Graph neural networks

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🚫 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

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📜 License

This dataset is released under the Creative Commons Attribution 4.0 (CC BY 4.0) license, in accordance with ChEMBL data usage terms.

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📚 Citation

If you use this dataset, please cite:

• ChEMBL database
• This dataset repository on Hugging Face