---
title: Pharmacology Graph Explorer
emoji: 💊
colorFrom: blue
colorTo: purple
sdk: static
app_file: index.html
pinned: false
license: mit
---

# Pharmacology Graph Explorer

Interactive explorer for the **Ablation 2 "No Drug Graphs"** model (~3.29M params) from
*pharmacology-graph* — learnable drug embeddings + ESM-2 protein representations + heterogeneous
GraphSAGE message passing. Removing the GAT drug-structure encoder *improved* drug–protein
prediction (PR-AUC 0.5631 → 0.5785) while cutting memory 5.30 GB → 353 MB.

Search a **drug** to see predicted targets & indications, or an **indication / protein** to see the
drugs most likely linked to it — each flagged *known* or *novel*.

A static front-end. Prediction data is served from the project's GitHub Pages
(<https://joevondahab.github.io/pharmacology-graph/>), so this Space and the Pages site share one
source of truth.

- Code & notebooks: <https://github.com/JoeVonDahab/pharmacology-graph>
- Paper: <https://arxiv.org/abs/2603.01537>

Predictions are model outputs for research exploration only — not clinical or experimental validation.