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Yan-Yan Li

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#reinforcement learning Open access Sep 2026

Deep reinforcement learning-driven discovery of a MsbA-targeted small-molecule antibiotic for the treatment of Acinetobacter baumannii infection

Antibiotics with new mechanisms are highly pursued to address the threat of infections caused by drug-resistant Gram-negative bacteria. Targeting MsbA, a key protein of the lipopolysaccharide biosynthesis pathway, represents a promising strategy to discover new classes of antibiotics. However, currently available MsbA-...

Lei Wang, Bai-Xin Jing, Qing-Xin Liu et al. · 0 citations
#diffusion models Open access Sep 2026

Mechanism-Guided Antimicrobial Peptide Design through Membrane-Surface Fingerprinting and Graph Diffusion

Antimicrobial peptides (AMPs) are promising antibiotic alternatives, but current AI-based discovery often relies on sequence labels and lacks explicit modeling of peptide–membrane interactions. We developed Membrane-MaSIF, an MD-derived membrane surface matching model designed to capture peptide–membrane compatibilit...

Zhen-Yu Ma, Si-Xin Tian, Meng-Meng Sheng et al. · 0 citations

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