WDGBANDTI: A Deep Graph Convolutional Network-Based Bilinear Attention Network for Drug-Target Interaction Prediction with Domain Adaptation.

Backgrounds: During the development of new drugs, it is essential to assess their effectiveness and examine the potential mechanisms behind side effects. This process typically involves combining the analysis of drugs under development with relevant existing drugs to more precisely evaluate the effects of drugs and targets. The use of deep learning methods to analyze this problem is currently a research hotspot, but several limitations remain: (i) how to deepen the analysis from the molecular level to the atomic level and analyze the key substructures that affect interactions on the basis of pharmaceutical mechanisms; (ii) how to integrate biomedical analysis with deep learning methods to make it medically sound and enhance interpretability.

Methods: To address the limitations of existing research, based on Deep Graph Convolutional Network (Deep-GCN) and Bilinear Attention Network (BAN), we have constructed an interpretable deep learning framework, WDGBANDTI, to analyze and predict drug‒target interactions at the substructure level and enhance the prediction capability of the model with respect to unidentified target pairings by adding modules.

Results: For different application scenarios, we validated the model via several commonly used and highly covered datasets. We also selected several state-of-the-art computer methods as comparison objects, and our model demonstrates advantages in accuracy, sensitivity, specificity, and other deep learning features. More importantly, the model can identify the substructures that play a role in drug‒target interactions through BAN, highlighting its excellent interpretability.

Conclusion: In conclusion, we believe that our work will contribute to advancements in drug development and side effect experiments and provide meaningful guidance for drug design.