README.md

metadata

title: TP53 Mutant Discovery Platform
emoji: 🧬
colorFrom: blue
colorTo: green
sdk: static
pinned: false

AI-Guided TP53 Mutant Discovery and Drug Repurposing Platform

Interactive research dashboard for mutation-specific TP53 variant routing, wild-type versus mutant structural comparison, AI virtual screening, matched docking, molecular-dynamics triage, ADMET filters, and consensus Rescue / Opportunity ranking.

What it covers

• Variant intelligence and QC (HGVS normalization, type mismatches, domain mapping)
• Mutation-specific routing (do not dock truncating / splice variants by default)
• WT vs mutant structure and RMSF comparison
• Pocket / druggability gates
• Compound library (approved, clinical, screening, Y220C controls)
• AI prescreen with confidence and applicability
• Matched WT vs mutant docking and interaction fingerprints
• Replica MD, contact occupancy, MM/GBSA proxies
• Multi-objective Rescue / Opportunity Score with adjustable weights
• Validation metrics, risk register, service/API map
• Per-variant PDF report and CSV exports

REST API

The Docker runtime serves the dashboard and a versioned FastAPI backend from the same container. OpenAPI documentation is available at /docs and /openapi.json.

Implemented contracts:

• POST /projects
• POST /variants:ingest
• POST /variants/{id}/analyze
• POST /structures:prepare
• POST /pockets:detect
• POST /compounds:screen
• POST /docking:run
• POST /md:run
• POST /rankings:compute
• GET /jobs/{id} and GET /projects/{id}/jobs
• GET /projects/{id}/artifacts and GET /artifacts/{id}
• GET /projects/{id}/report

Long-running contracts return 202 plus a job_id. SQLite stores project records, job status/logs, versioned outputs, and downloadable JSON artifacts.

Run locally:

uvicorn api.main:app --host 0.0.0.0 --port 7860

Notes

All scores are computational estimates for prioritization. They are not proof of binding, p53 rescue, or clinical efficacy.