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ADMET optimization 1diffusion models 1molecule generation 1pocket-conditioned generation 1structure-based drug design 1

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1 paper

cs.LG2026

Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization

Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen +10

The paper presents conDitar-dev, a conditional diffusion framework that generates drug-like molecules tailored to protein binding pockets while optimizing ADMET properties, and dem…