GRAPH NEURAL NETWORK-GUIDED VIRTUAL SCREENING AND CORE-HOPPING-BASED DESIGN OF NOVEL PPAR-γ MODULATORS
An integrated GNN-guided virtual screening and core-hopping workflow tailored specifically to PPAR-γ modulator design is proposed, built around the goal of identifying selective partial agonists and biased ligands that retain insulin-sensitizing efficacy while minimizing helix-12-driven adverse transcriptional programs...