Lead Optimization Service

Molecule generation service for the NovoMCP engine — scaffold hopping and property-directed optimization using RDKit.

ADMET and synthetic accessibility scoring are handled separately by the addie-models and chem-props services.

Features

• Scaffold Hopping: Generate structural variants by swapping ring systems (benzene/pyridine, cyclohexane/piperidine, etc.)
• Property-Directed Optimization: Rank scaffold-hopped variants against target property values
• Batch Lead Optimization: Process multiple molecules and return top candidates by QED score

API Endpoints

• GET /health - Health check
• GET /about - Service information
• POST /scaffold-hop - Generate scaffold variations for a single molecule
• POST /optimize - Optimize a molecule via scaffold hopping or property targeting
• POST /optimize-leads - Batch optimization across multiple molecules
• GET /jobs/{job_id}/status - Job status (runs synchronously in v3)

All POST endpoints require an X-Api-Key header.

Configuration

Variable	Description
PORT	Service port (default: 8023)
LEAD_OPT_API_KEY	Required API key for authentication

Deployment

The service is a single stateless container.

# Pull and run the published image
docker run -p 8023:8023 ghcr.io/novomcp/lead-optimization:latest

# Or build from source
docker build -t lead-optimization .
docker run -p 8023:8023 lead-optimization

Set LEAD_OPT_API_KEY to require an X-Api-Key header; leave it unset for local development. Point the NovoMCP engine at this service by setting LEAD_OPTIMIZATION_URL to its URL.

License

Licensed under the Apache License 2.0 (see LICENSE). Molecule handling uses RDKit (BSD-3-Clause).