CapsNet-MHC predicts peptide-MHC class I binding based on capsule neural networks.

The Major Histocompatibility Complex (MHC) binds to the derived peptides from pathogens to present them to killer T cells on the cell surface. Developing computational methods for accurate, fast, and explainable peptide-MHC binding prediction can facilitate immunotherapies and vaccine development. Various deep learning-based methods rely on separate feature extraction from the peptide and MHC sequences and ignore their pairwise binding information. This paper develops a capsule neural network-based method to efficiently capture the peptide-MHC complex features to predict the peptide-MHC class I binding. Various evaluations confirmed our method outperformance over the alternative methods, while it can provide accurate prediction over less available data. Moreover, for providing precise insights into the results, we explored the essential features that contributed to the prediction. Since the simulation results demonstrated consistency with the experimental studies, we concluded that our method can be utilized for the accurate, rapid, and interpretable peptide-MHC binding prediction to assist biological therapies. A capsule neural network-based method captures pairwise information to accurately predict MHC-I and peptide binding. The comprehensive test of the model indicated both its superiority in performance and interpretability. [ABSTRACT FROM AUTHOR]