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q-bio.BM2026
An accurate nucleic acid-small molecule docking framework via geometric deep learning with large-scale pretraining
Shi Li, Xujun Zhang, Mingquan Liu +5
Nucleic acids are increasingly recognized as therapeutic targets beyond conventional protein-centered drug discovery, yet accurate and efficient docking of small molecules to nucle…
q-bio.BM2025
Graph Neural Networks in Modern AI-aided Drug Discovery
Odin Zhang, Haitao Lin, Xujun Zhang +9
Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on m…