Multi-layer graph attention neural networks for accurate drug-target interaction mapping

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In the crucial process of drug discovery and repurposing, precise prediction of drug-target interactions (DTIs) is paramount. This study introduces a novel DTI prediction approach—Multi-Layer Graph Attention Neural Network (MLGANN), through a groundbreaking computational framework that effectively harnesses multi-source information to enhance prediction accuracy. MLGANN not only strides forward in constructing a multi-layer DTI network by capturing both direct interactions between drugs and targets as well as their multi-level information but also amalgamates Graph Convolutional Networks (GCN) with a self-attention mechanism to comprehensively integrate diverse data sources. This method exhibited significant performance surpassing existing approaches in comparative experiments, underscoring its immense potential in elevating the efficiency and accuracy of DTI predictions. More importantly, this study accentuates the significance of considering multi-source data information and network heterogeneity in the drug discovery process, offering new perspectives and tools for future pharmaceutical research.