The content discusses the use of Graph Neural Networks (GNN) in drug discovery, focusing on a GNN classifier for Cyclin-dependent Kinase targets. The approach includes a hierarchical Explainable AI technique to identify important molecular substructures for bioactivity prediction. Results show improved performance compared to previous approaches, with expert validation on known drugs. The explainability procedure provides insights into the key features involved in binding interactions.
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arxiv.org
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by Paolo Sortin... ב- arxiv.org 03-01-2024
https://arxiv.org/pdf/2402.01744.pdfשאלות מעמיקות