Beyond SBDD: Geometric Deep Learning in Polypharmacology and Multi-target Drug Design

תקציר מקורי באנגליתarXiv:2607.20550v1 Announce Type: new Abstract: 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. While polypharmacology offers a synergistic therapeutic strategy, the rational design of ligands capable of simultaneously satisfying the geometric constraints imposed by multiple targets remains a major computational bottleneck. This review positions geometric deep learning (GDL) as a powerful integrative approach to overcome these limitations. We systematically survey GDL architectures ranging from invariant graph neural networks to SE(3)-equivariant diffusion models