GRIPkit: A Comprehensive Computational Suite for the Characterization and Quantification of Non-Covalent Interactions in Protein–Ligand Complexes

The accurate identification of non-covalent interactions (NCIs) is central in Structure-Based Drug Design (SBDD). However, state-of-the-art profilers rely on geometric heuristics that fail to capture the full physical complexity of protein-ligand binding. GRIPkit is a CLI- and GUI-enabled computational suite designed to bridge this gap, coupling multi-engine geometric profiling with quantum mechanics (QM) for a multilevel, automated, and physically rigorous characterization of protein-ligand interactions. Its modular architecture is fully parallelizable across large structural databases, while also operating as a stand-alone tool with interactive 2D/3D visualization.