Gaming vs. saving lives: the $2.5M drug discovery problem
01 · SEARCH
ESM-2 embeddings over 200M sequences → thousands of candidates
02 · STRUCTURE
AlphaFold2 / OpenFold predict 3D structure on H100s
03 · VALIDATE
DiffDock simulates docking, ranks by binding affinity
- Model class
- ESM-2 + AlphaFold2/OpenFold + DiffDock (diffusion)
- Timeline
- 2 weeks (vs. ~200 years traditional search)
- Gating eval
- CAMEO/CASP14 validated; pLDDT ≥ 70 kept
- Primary failure
- Low-confidence regions trimmed, still need wet-lab confirmation
Embedding search over 200M protein sequences, GPU-accelerated structure prediction, and diffusion-based docking replace a wet-lab search that would otherwise take roughly two centuries.
Source: usecaseinai — "Gaming vs Saving Lives: A $2.5 Million Drug Problem"