InteracTor: Feature engineering and explainable AI for profiling protein structure-interaction-function relationships.

ABSTRACT: Characterizing protein families' structural and functional diversity is essential for understanding their biological roles. Traditional analyses often focus on primary and secondary structures, which may not fully capture complex protein interactions. Here we introduce InteracTor, a novel toolkit that extracts multimodal features from protein three-dimensional (3D) structures, including interatomic interactions like hydrogen bonds, van der Waals forces, and hydrophobic contacts. By integrating eXplainable Artificial Intelligence (XAI) techniques, we quantified the importance of the extracted features in the classification of protein structural and functional families. InteracTor's interpref features enable mechanistic insights into the determinants of protein structure, function, and dynam

SUBMITTER: Silva JCF 

PROVIDER: S-EPMC12614802 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature