| --- |
| 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: |
|
|
| ```bash |
| 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. |
|
|
