Dynamic integration of feature- and template-based methods improves the prediction of conformational B cell epitopes

Abstract

The accurate prediction of conformational epitopes promotes our understanding of antigen-antibody interactions. All existing algorithms depend on a feature-based strategy, which limits their performance. A template-based strategy can provide complementary information, and the interplay between these two strategies could improve the prediction of epitopes. Here, we present DynaBCE, a dynamic ensemble algorithm to effectively identify conformational B cell epitopes (BCEs). Using novel handcrafted structural descriptors and embeddings from protein language models, we developed machine learning and deep learning modules based on boosting algorithms and geometric graph neural networks, respectively. Furthermore, we built a template module by leveraging known structural template information and transformer-based algorithms to capture binding signatures. Finally, we integrated the three modules using a dynamic weighting approach to maximize the strength of each module for different samples. DynaBCE achieved promising results for both native and predicted structures and outperformed previous methods as demonstrated in various evaluation scenarios.