PocketFlow

Generate ligands inside target binding pockets

PocketFlow generates drug-like molecules inside protein binding pockets with an autoregressive flow model that incorporates chemical knowledge, capturing inter-molecular and intra-molecular dependencies simultaneously. It produces 3D molecules with high binding affinity and valid geometries directly in the pocket context. Used for structure-based hit generation and lead optimization around a defined site.

PocketFlow is being onboarded — request access and be first in line.