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Rongting Yue

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Open access Jun 2026

Pep2Mol: 3D Molecule Generation Targeting Protein-Protein Interfaces with Diffusion Models

P Pep2Mol is introduced, a diffusion-based generative model for 3D molecule design that targets orthosteric PPI sites by explicitly incorporating binding peptides or proteins as structural guidance, moving beyond conventional pocket-conditioned generation.

Rongting Yue, Zekun Yang, G. Seabra et al. · 0 citations