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