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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Dongsheng Cao

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Jul 2026

Toxicological Knowledge-Guided Graph Learning for Interpretable and Generalizable Molecular Toxicity Prediction.

This work introduces Toxicological Knowledge-guided Graph-based Learning (TKGL), a multiview framework that integrates molecular graphs with substructural alerts and biological mechanism information for more accurate, interpretable, and generalizable chemical safety assessment.

Yan-Jing Duan, Woruo Chen, Kun Li et al. · 0 citations
Review Aug 2026

Selective PARP1 inhibitors (2021–2025): patent landscape, structural evolution, and future therapeutic opportunities

Current patents indicate that adenine-pocket engagement, linker optimization, conformational control, and scaffold innovation are central to achieving high PARP1 selectivity and represent important directions for future intellectual property development.

Ji-Long Duan, Yan-Jing Duan, Dong-Ling Gu et al. · 0 citations
Review Open access 2026

Physics-informed deep learning: A new paradigm for macromolecular recognition and rational protein design

By delineating how physics-based priors synergize with data-driven representation learning, this review provides a comprehensive roadmap for generating physically plausible and thermodynamically stable therapeutics, ultimately accelerating the transition of computationally designed molecules from in silico blueprints t...

Hao-Bo Xie, Hao Wang, Xiao-Jun Yao et al. · 0 citations

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