Documentation
AI assistant
OpenDDE includes an AI-powered scientific assistant built on Claude by Anthropic. The assistant provides expert interpretation of your drug design results, answers questions about targets, and suggests next steps.
What the assistant can do
- Pocket analysis — Explain why a pocket is or isn’t druggable, based on its residue composition, shape, and known literature
- Ligand suggestions — Propose chemical modifications to improve binding affinity or drug-likeness
- Target context — Provide background on the biological role of a protein, its disease associations, and therapeutic relevance
- Result interpretation — Help you understand confidence scores, activity data, and structural predictions
Setup
The AI assistant requires an Anthropic API key. Add it to your .env file:
ANTHROPIC_API_KEY=sk-ant-api03-...Without an API key, the assistant panel will be hidden but all other features work normally.
Using the assistant
The assistant appears as a slide-out drawer on target and pocket pages. Click the assistant icon to open it, then type your question. The assistant has full context about the current target, its pockets, and known ligands.
Automatic analyses
The assistant also provides two automatic analyses (cached per pocket):
- Pocket summary — A one-paragraph druggability assessment that appears on each pocket’s detail page
- Ligand suggestions — Three suggested molecular modifications tailored to the pocket’s chemical environment