conformational-ensemble

Finds cryptic binding pockets that are invisible in a single static structure. Generates a conformational ensemble, detects pockets in every conformer, clusters them into transient sites, and ranks them. Seconds on a CPU, no GPU required. Emits docking-ready Boltz constraints and AutoDock Vina boxes.

Conformational ensembles of protein-RNA complexes from a single static structure via atomic conditional flow matching