Author

Xiaohong Zhu

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Open access Aug 2026

PAM-DB: Revealing Protein Activation Mechanisms for Next-Generation Rational Drug Discovery

A structural database that systematically maps the complete activation trajectories of pharmaceutically relevant targets, encompassing TS, IS, and all connecting conformational ensembles is presented, offering multiple strategic advantages for drug discovery.

Xiaohong Zhu, Xiangyu Li, Yaning Hou et al. · bioRxiv · 0 citations

#machine learning Aug 2026

An Explicit Interaction-Prompted Diffusion Framework for High-Fidelity 3D Molecular Generation.

Current structure-based drug design generative models often struggle to faithfully recapitulate genuine ligand-protein binding interactions. Instead, under the coupling of implicit learning architectures and biased training data, they tend to learn spurious statistical correlations. To address this, we propose EIP-Diff...

Huabin Du, Mingyang Wang, M. Luo et al. · Journal of the American Chem... · 0 citations