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Xiao-Ying Zhang

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Open access Aug 2026

A ligand-property-guided computational framework for prioritizing de novo protein binders for small molecules

The results suggest that the physicochemical properties of different plant-derived small molecules substantially influence the efficiency of de novo protein pocket formation, with compact hydrophobic ligands being more compatible with buried hydrophobic- pocket strategies, whereas flexible or multipolar ligands require...

Yaojun Zhu, Xiao-Ying Zhang · 0 citations

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