MDL-CPI: Multi-view deep learning model for compound-protein interaction prediction.

Elucidating the mechanisms of Compound-Protein Interactions (CPIs) plays an essential role in drug discovery and development. Many computational efforts have been done to accelerate the development of this field. However, the current predictive performance is still not satisfactory, and existing methods consider only protein and compound features, ignoring their interactive information. In this study, we propose a multi-view deep learning method named MDL-CPI for CPI prediction. To sufficiently extract discriminative information, we introduce a hybrid architecture that leverages BERT (Bidirectional Encoder Representations from Transformers) and CNN (Convolutional Neural Network) to extract protein features from a sequential perspective, use the GNN (Graph Neural Networks) to extract compound features from a structural perspective, and generate a unified feature space by using AE2 (Autoencoder in Autoencoder Networks) network to learn the interactive information between BERT-CNN and Graph embeddings. Comparative results on benchmark datasets show that our proposed method exhibits better performance compared to existing CPI prediction methods, demonstrating the strong predictive ability of our model. Importantly, we demonstrate that the learned interactive information between compounds and proteins is critical to improve predictive performance. We release our source code and dataset at: https://github.com/Longwt123/MDL-CPI.