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Sponsored AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI

Author

Baohua Zhang

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#artificial intelligence Open access Oct 2026

HierDTA: Hierarchical Structure-Aware Representation Learning for Drug–Target Affinity Prediction

Drug–target affinity (DTA) prediction plays an important role in computer-aided drug discovery, where reliable computational models can help prioritize compound–protein pairs before experimental validation. A key challenge in DTA prediction is to effectively mine multilevel molecular information from drug structures...

Huang-Chao Xu, Bao-Hua Zhang, Qian Liu et al. · 0 citations
Open access Aug 2026

DASH: A Pocket-Aware and Objective-Aware Framework for Million-Scale Structure-Based Molecular Generation.

DASH is presented, a pocket-aware and objective-aware framework for converting protein-conditioned diffusion outputs into property-tagged molecular libraries for computational prioritization and can adapt inference effort across pockets, rerank generated libraries under different design objectives, and produce standard...

Baohua Zhang, Huang-Chao Xu, Xiao-Ning Wang et al. · 0 citations

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