EnGCI: enhancing GPCR-compound interaction prediction via large molecular models and KAN network

The EnGCI model integrates two complementary modules: one that learns molecular features from scratch for the GPCR-compound interaction (GCI) prediction task, and another that extracts molecular features using pre-trained large molecular models. After further processing and integration, these multimodal information sources enable a more profound exploration and understanding of the complex interaction relationships between GPCRs and compounds. The EnGCI model offers a robust and efficient framework that enhances GCI predictive capabilities and has the potential to significantly contribute to GPCR drug discovery.