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

arXiv cs.LG · 5d ago Cached

This paper introduces a novel diffusion-based generative model for structure-based drug design that decouples pocket and ligand representation learning and incorporates multi-scale interaction signals and property-aware optimization to generate developable 3D molecules with improved binding affinity and ADMET properties.

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