README.md

metadata

title: Fast Follow Structure Generator
emoji: 🧪
colorFrom: green
colorTo: green
sdk: docker
app_port: 7860

Fast Follow Structure Generator

Local research-assistive Web app for generating and ranking fast-follow small-molecule candidates from a first-in-class reference structure and target context.

Disclaimer

Outputs are computational research aids only. They are not clinical, toxicology, efficacy, patent, freedom-to-operate, or legal conclusions.

Requirements

• Python 3.11 or newer. The current verification environment used Python 3.14 with RDKit installed.
• Node.js 20.19 or newer for the frontend tooling. The current verification environment used Node 25.

Run Backend

cd backend
python -m pip install -e ".[dev]"
python -m uvicorn app.main:app --reload --host 127.0.0.1 --port 8000

Run Frontend

cd frontend
npm install
npm run dev -- --port 5173

Open http://localhost:5173.

Example Input

• Structure: CCOc1ccc2nc(S(N)(=O)=O)sc2c1
• Format: SMILES
• Target: EGFR
• Patent notes: Avoid sulfonamide substitutions and keep Tanimoto similarity below 0.95.