arxivcs.LGcs.AI2026-07-14
Beyond SBDD: Geometric Deep Learning in Polypharmacology and Multi-target Drug Design
Tianming Han, Zhijie Pan, Wenchi Ge, Qi Zhao
The traditional "one drug, one target" paradigm of structure-based drug design (SBDD) frequently proves inadequate for treating multifactorial diseases such as cancer and neurodegenerative disorders, owing to compensatory signaling pathways and the emergence of drug resistance. W…