AI-powered TargetMap: Enabling system-level target discovery through full-path reasoning on a unified knowledge graph
Modern drug discovery faces a critical challenge: high attrition rates often stem from an incomplete understanding of how individual targets operate within complex, system-wide biological networks. While computational tools such as graph neural network (GNN) excel at extracting local topological patterns, they often fall short in capturing the global semantic context and long-range dependencies within mechanistic pathways. To bridge this gap, we introduce TargetMap, an AI-driven knowledge graph platform powered by an LLM-based full-path graph reasoning algorithm. Our approach leverages the contextual reasoning capabilities of LLMs by representing entire biological pathways-as captured by structured knowledge graphs-as coherent narratives for holistic analysis. This enables the generation of testable hypotheses for distinct therapeutic targets based on a system-level understanding of disease pathology. Supported by a unified knowledge base and Graph RAG, TargetMap provides a paradigm for moving beyond local network analysis to mechanistic reasoning.
Authors
- Qiaojun He
- Ji Cao
- Ruijia Wu
- Fangjie Yan
- Jiahe Chen
- BO Yang
- Hongxia Xu
- Jian Wu
- Xizhi Jin
- Shuhao Shen
- Sijie Wang
Institutions
- Shanghai Jiao Tong University (CN)
- Zhejiang Lab (CN)
- Zhejiang University of Technology (CN)
- Zhejiang University (CN)
Publication Details
- Journal
- iScience
- Published
- 2026-03-02
- DOI
- https://doi.org/10.1016/j.isci.2026.115187
- Primary Topic
- Advanced Graph Neural Networks
- Type
- article
- Field-Weighted Citation Impact
- 0.00