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.
Carbone, G., Manenti, A., Teruzzi, G., Sandrone, G., Rovelli, G., Oliva, M., et al. (2026). GRIPkit: A Comprehensive Computational Suite for the Characterization and Quantification of Non-Covalent Interactions in Protein–Ligand Complexes.. In NMMC30 Book of abstracts (pp.88-88).
GRIPkit: A Comprehensive Computational Suite for the Characterization and Quantification of Non-Covalent Interactions in Protein–Ligand Complexes.
Carbone, G.
Primo
;Greco, C.;Cosentino, U. R.Ultimo
2026
Abstract
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.
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