AI RESEARCH
SigmaDock: Untwisting Molecular Docking With Fragment-Based SE(3) Diffusion
arXiv CS.LG
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ArXi:2511.04854v2 Announce Type: replace Determining the binding pose of a ligand to a protein, known as molecular docking, is a fundamental task in drug discovery. Generative approaches promise faster, improved, and diverse pose sampling than physics-based methods, but are often hindered by chemically implausible outputs, poor generalisability, and high computational cost. To address these challenges, we