Therapeutic Discovery — Demo Guide

Demo key: E3 · full specification in ../../demos/DEMO_CATALOG.md

Run it

.venv/bin/python scripts/run_demo.py E3

Check prerequisites without running anything:

.venv/bin/python scripts/run_demo.py --check-all

What the audience is seeing

Designs new candidate molecules shaped to fit a specific protein, and scores how well each might bind.

It attacks the hardest question in drug discovery — which molecule to even try — at the very front of a 10-15 year pipeline.

Say this out loud

Decision support for a qualified clinician — never autonomous diagnosis or prescribing. Every output on this page is intended to inform a clinician's judgement, not replace it.

Molecule generation (MolMIM) and docking (DiffDock) are gated NVIDIA NIMs and are not installed. Candidates shown are pre-computed. This is the flagship demo and the easiest to overclaim.

The label matters. LIVE means it ran, now, on real input, in front of the room. REPRESENTATIVE means a pre-computed or curated result is standing in for a long or gated step — and you say so. BURST means it ran live but on remote GPUs, which is "elastic burst", not "all on one box".

If it will not run

The runner refuses to execute a demo declared LIVE whose service is unreachable, rather than quietly degrading to a canned result. The failure message names the missing prerequisite:

• a service not listening → start it (docker compose -f docker-compose.dgx-spark.yml up -d)
• a missing Python package → install it
• a gated component → see ../../build/GATED_SOFTWARE_BUILD_GUIDE.md

Transcript

Each run writes demo/transcripts/E3.txt. Diff it after a change — a silent regression shows up there before anyone notices it on stage.