AI RESEARCH
KinetiDiff: Docking-Guided Diffusion for De Novo ACVR1 Inhibitor Design in Fibrodysplasia Ossificans Progressiva
arXiv CS.LG
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ArXi:2604.20886v1 Announce Type: cross We present KinetiDiff, a structure-based framework for de novo kinase inhibitor design that integrates a Geometry-Complete Diffusion Model with real-time AutoDock Vina gradient guidance. By injecting physics-based docking gradients into the diffusion denoising loop, KinetiDiff steers molecule generation toward high-affinity conformations for ACVR1 (ALK2), the causative kinase in Fibrodysplasia Ossificans Progressiva. From 10,000 diffusion samples, the framework produced 9,997 valid molecules.