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drug-target-interaction

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Computational drug-target interaction prediction and virtual screening

skills/domains/pharma/drug-target-interaction/SKILL.md

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# Drug-Target Interaction Prediction

A skill for computational prediction of drug-target interactions (DTI), covering molecular docking, machine learning-based binding affinity prediction, compound library screening, and target identification using cheminformatics and structural biology tools.

## Drug-Target Interaction Databases

### Key Data Resources

| Database | Content | Access |
|----------|---------|--------|
| ChEMBL | 2.4M compounds, 15M bioactivities | REST API, SQL dump |
| BindingDB | 2.8M binding data points | Bulk download, REST API |
| DrugBank | 15,000+ drug entries with targets | Academic license |
| PDB (Protein Data Bank) | 220,000+ 3D structures | Free download, REST API |
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