Understanding of molecular mechanisms that govern protein–protein interactions and
accurate modeling of protein–protein docking rely on accurate identification and prediction …

Modeling the interaction between proteins and ligands and accurately predicting their
binding structures is a critical yet challenging task in drug discovery. Recent advancements …

Motivation An important step in structure-based drug design consists in the prediction of
druggable binding sites. Several algorithms for detecting binding cavities, those likely to …

Predicting the functional sites of a protein from its structure, such as the binding sites of small
molecules, other proteins or antibodies, sheds light on its function in vivo. Currently, two …

Abstract Motivation Protein–protein interactions (PPIs) play important roles in many
biological processes. Conventional biological experiments for identifying PPI sites are costly …

Predicting protein–ligand binding affinity is a central issue in drug design. Various deep
learning models have been published in recent years, where many of them rely on 3D …