LABind: identifying protein binding ligand-aware sites via learning interactions between ligand and protein.

ABSTRACT: Protein-ligand interactions are crucial for understanding various biological processes and drug discovery and design. However, experimental methods are costly; single-ligand-oriented methods are tailored to specific ligands; multi-ligand-oriented methods are constrained by the lack of ligand encoding. In this study, we propose a structure-based method called LABind, designed to predict binding sites for small molecules and ions in a ligand-aware manner. LABind utilizes a graph transformer to capture binding patterns within the local spatial context of proteins, and incorporates a cross-attention mechanism to learn the distinct binding characteristics between proteins and ligands. Experimental results on three benchmark datasets demonstrate both the effectiveness of LABind and its ability t

SUBMITTER: Zhang Z 

PROVIDER: S-EPMC12365077 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature