Open access
Jul 2026
FLOWR.ROOT – A flow matching-based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction
FLOWR.root is presented, an SE(3)-equivariant flow-matching framework that jointly generates high-quality 3D ligands and predicts multi-endpoint binding affinities, demonstrating state-of-the-art performance, efficient domain adaptation, and practical impact across de novo design, scaffold elaboration, and lead optimiz...
Julian Cremer, Tuan Le, M. Ghahremanpour et al.
· Nature Communications · 1 citation