structure

Predicts the 3D shape of proteins together with DNA, RNA, small molecules and antibodies, the starting point for much modern drug design.

BioEmu is a Microsoft generative diffusion model that predicts the range of shapes a protein moves between, not one static structure, thousands of times faster than molecular dynamics simulation. For cancer drug discovery that can reveal transient pockets, as in KRAS, that static predictors miss, but its outputs are approximate and validated mainly on small proteins.

Open-source structure models that match AlphaFold 3, with Boltz-2 also predicting how strongly a drug binds.