KinetiDiff generates de novo ACVR1 inhibitors via docking-guided geometric diffusion, yielding a best candidate with 19.2% improved predicted affinity over the reference.
Song, Qianru Zhao, Xiaodong Wu, Daniel Bhowmik, and Hugh A
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KinetiDiff: Docking-Guided Diffusion for De Novo ACVR1 Inhibitor Design in Fibrodysplasia Ossificans Progressiva
KinetiDiff generates de novo ACVR1 inhibitors via docking-guided geometric diffusion, yielding a best candidate with 19.2% improved predicted affinity over the reference.