A flow-matching model jointly generates pocket-aware 3D ligands and predicts their binding affinities, reporting state-of-the-art generation and competitive affinity accuracy with a speed advantage.
Guided docking as a data generation approach facilitates structure-based machine learning on kinases
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FLOWR.root: A flow matching based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction
A flow-matching model jointly generates pocket-aware 3D ligands and predicts their binding affinities, reporting state-of-the-art generation and competitive affinity accuracy with a speed advantage.