Machine learning-driven drug repurposing for GPR17: activity prediction via graph neural networks and multistage computational validation. (PubMed, J Biomol Struct Dyn) - May 29, 2026 - "Candidate molecules, including barmastine, astemizole, sulukast, and iralukast, were evaluated alongside reference ligands pranlukast and cangrelor. Importantly, this study proposes computationally prioritized candidates rather than experimentally validated inhibitors. Overall, the proposed hybrid workflow provides a practical strategy for early-stage GPR17 ligand discovery and future CNS-oriented drug development."
Journal • CNS Disorders • Inflammation • Multiple Sclerosis • Solid Tumor
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Jahan B Ghasemi; Morteza Farnia; Noushin Agha Babaie
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