| --- |
| title: SugarKi |
| emoji: 🧪 |
| colorFrom: green |
| colorTo: blue |
| sdk: gradio |
| sdk_version: 5.0.0 |
| app_file: app.py |
| pinned: true |
| license: apache-2.0 |
| short_description: Ki prediction for sugar-chemistry enzymes |
| --- |
| |
| # SugarKi 🧪 |
|
|
| A sugar-chemistry-specialized Ki predictor for enzymes (polyol DHs, sugar |
| kinases, glycosidases, sugar phosphatases, aldolases, isomerases, |
| phosphomutases). State-of-the-art Ki models like CatPred fail |
| catastrophically on monosaccharide and polyol inhibitors (R² = −0.95 to −1.5); |
| SugarKi specifically targets that failure mode. |
|
|
| ## Headline numbers |
|
|
| | | Sugar-chemistry Ki | General Ki | |
| |---|---|---| |
| | CatPred zero-shot | R² = 0.243 | R² = 0.578 | |
| | SELFprot zero-shot | R² = 0.623 | R² = 0.314 | |
| | **SugarKi specialist** | **R² = 0.702** | (router fallback to CatPred) | |
|
|
| ## Validation |
|
|
| On MDH-006 WT (mannitol DH) + D-mannitol: predicted Ki = 11.78 mM in |
| substrate mode vs literature 12 mM. 1.8% relative error. |
|
|
| ## Setup |
|
|
| This Space is the public UI. It calls the private SugarKi backend at |
| [`Umesh1608/sugarki-backend`](https://huggingface.co/spaces/Umesh1608/sugarki-backend). |
| The backend hosts the model weights, ESMFold, P2Rank, and the Plan E2 |
| inference pipeline on a ZeroGPU A100. |
|
|
| ### Required Space secrets |
|
|
| | Secret | Purpose | |
| |---|---| |
| | `HF_TOKEN` | Read access to `Umesh1608/sugarki-backend` | |
| | `SUGARKI_BACKEND` | (optional) Override default backend Space ID | |
|
|
| ## Architecture |
|
|
| ``` |
| [ user ] → [ MWBC/sugarki frontend (this Space, CPU Basic) ] |
| ↓ gradio_client.Client(...) |
| [ Umesh1608/sugarki-backend (ZeroGPU A100) ] |
| ↓ |
| ESMFold → P2Rank → GVP-GNN → Plan E2 → log10(Ki/mM) |
| ``` |
|
|
| ## Citation |
|
|
| Paper in preparation. |
|
|
| ## License |
|
|
| Apache-2.0. |
|
|
