期刊论文Protein–peptide docking with a rational and accurate diffusion generative model复制

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H Zhao, O Zhang, D Jiang, Z Wu, H Du…
Nature Machine …, 2025
nature.com
Therapeutic peptides represent the forefront of drug discovery, offering potent and safe alternatives to traditional small molecules. However, their weak and context-dependent nature complicates the efficient virtual screening and structural characterization of protein–peptide patterns. Here we introduce RAPiDock, a diffusion generative model designed for rational, accurate and rapid protein–peptide docking at an all-atomic level. RAPiDock efficiently reduces the sampling space by incorporating physical constraints and uses a bi …