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M. Mou

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Open access Aug 2026

An AI System for Autonomous Algorithm Evolution in Drug Development

Artificial intelligence (AI) is increasingly permeating the drug development pipeline. Numerous algorithms for accelerating this multi-stage and multi-task process have been constructed, which depends heavily on expert design and labor-intensive task-specific optimization. Given that AI-driven acceleration of drug deve...

Zhi-Meng Zhou, Yang Nan, Min-Jie Mou et al. · 0 citations
Aug 2026

Accurate Identification of Covalently Ligandable Cysteines Using CCSite.

Targeted covalent inhibition is an important strategy in modern drug discovery, with cysteine being the most common residue targeted for covalent ligands. Accurate identification of covalently ligandable cysteines is therefore essential, especially for traditionally "undruggable" targets. However, structure-based metho...

Yan-Lin Ren, M. Mou, Yi-Miao Zhu et al. · 0 citations
#artificial intelligence Review Jun 2026

Facilitating structure-based drug discovery with an artificial intelligence-driven virtual screening platform.

The Comprehensive VS Platform with AI Engine (CVSP-AIE) for drug discovery from compound libraries integrates three AI models: KarmaDock, a fast docking model that directly updates atomic coordinates; CarsiDock, an accurate docking model that predicts protein-ligand distances and reconstructs binding poses; and RTMScor...

Shu-kai Gu, Xujun Zhang, Mengwu Xiao et al. · 1 citation

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