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Author

Chuanlong Zeng

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Jul 2026

Mapping Non-Homologous Pocket Compatibilities to Identify Hidden Drug-Target Relationships: A Pocket Hopping Framework.

Predicting small molecule-protein interactions across nonhomologous proteins remains challenging because shared ligand recognition is often not evident from sequence, fold, or pocket similarity. Here, we introduce pocket hopping, a machine-learning framework that learns residue-level interaction patterns from coligand...

Ying-Ying Zhang, Tianbiao Yang, Buying Niu et al. · 0 citations
Open access Jun 2026

Deep residual learning for molecular force fields

In tests covering drug-like molecules, molecular dimers, torsional energy profiles, energy-minimum structures, and biomolecular simulations, Residual Learning Force Field gives accurate and stable predictions across diverse systems.

Xinyu Jiang, Mingan Chen, Chuanlong Zeng et al. · 0 citations

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