CatalystMD

Welcome to CatalystMD

AI Drug Discovery on AMD MI300X

CatalystMD screens drug candidates against protein targets using molecular dynamics simulation on AMD MI300X hardware. This demo serves precomputed results from real AutoDock Vina docking and OpenMM simulations originally run on AMD MI300X for the AMD Developer Hackathon.

The AMD Story

CatalystMD runs both the AI model (Qwen 2.5-7B) and physics simulations (OpenMM) on a single AMD MI300X GPU (192GB HBM3). Our benchmarks show 100% GPU utilization across all protein targets.

CatalystMD

CatalystMD

AI Drug Discovery on AMD MI300X

READY

AI-Powered Drug Discovery

Simulate drug-protein binding using molecular dynamics on AMD MI300X. Screen compounds against validated drug targets in minutes.

Select a target to view 3D structure

SARS-CoV-2 Mpro, Paxlovid target

20 compounds
AMD MI300X

Pipeline

🎯Identify target protein and binding site
⚛️Simulate binding on AMD MI300X (192GB)
📊Score and rank affinity vs. approved drugs
🛡️Screen toxicity — Lipinski + PAINS
📋Generate drug discovery brief