Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking
Harmony introduces a harmonic torsional diffusion framework for flexible protein-ligand docking. It parameterizes ligand and side-chain torsional scores using derivatives of learned harmonic potentials on a circle, making angular periodicity explicit. This construction improves modeling of flexible binding sites by giving the model a frequency-aware bias over rotameric motion, leading to better pose accuracy and complex reconstruction.