MBC-DTA: A Multi-Scale Bilinear Attention with Contrastive Learning Framework for Drug-Target Binding Affinity Prediction
Huiting Li, Weiyu Zhang, Yong Shang, Wenpeng Lü · 2024
Drug-target binding affinity prediction is critical to drug design. Some existing computational methods rely on single-scale data and cannot fully integrate the rich information of multi-scale data, such as molecular structures and network information. In this paper, we propose the MBC-DTA model, which effectively integrates multi-scale data, and models the complex interactions between atoms and amino acids. We introduce GCN and GAT, which effectively extract the feature representation of molecular structure scale and network scale. Afterwards, the features obtained from the molecular structure scale are fed into a bilinear attention network, which captures the intricate interaction information between drug-target pairs. Additionally, a cross-scale graph contrastive learning strategy is applied, optimizing the feature representations across different scales. Extensive experimental results on two benchmark datasets demonstrate that the MBC-DTA model outperforms existing state-of-the-art methods.