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cs.AI2025
Toward Closed-loop Molecular Discovery via Language Model, Property Alignment and Strategic Search
Junkai Ji, Zhangfan Yang, Dong Xu +4
Drug discovery is a time-consuming and expensive process, with traditional high-throughput and docking-based virtual screening hampered by low success rates and limited scalability…
q-bio.BM2025★ 1 cited
FROGENT: An End-to-End Full-process Drug Design Multi-Agent System
Qihua Pan, Dong Xu, Qianwei Yang +5
Drug discovery is a complex, multi-step pipeline that remains heavily dependent on manual, experience-driven operations; meanwhile, existing customized artificial intelligence tool…
q-bio.BM2025
READ: A Retrieval-Alignment Diffusion Framework for Structure-based Drug Design
Dong Xu, Zhangfan Yang, Junchuang Cai +4
Structure-based drug design (SBDD) models are central to modern pharmaceutical research, enabling the rational exploration of protein-ligand interactions at atomic resolution. Howe…