CAD-score-LT: versatile contact area-based comparison of macromolecular structures, interfaces, and binding sites.

CAD-score-LT enables superposition-free comparison of macromolecular structures with over 100-fold faster performance than previous methods.

• Why it matters: Accurate comparison of complexes, interfaces, and binding sites is essential for understanding macromolecular function, but existing scores focus on global similarity and lack efficiency for contact pattern assessment.
• What they did: The authors developed CAD-score-LT, a high-performance software that evaluates contact, binding-site, and solvent-accessible surface areas at multiple levels, supporting substructure scoring, sequence-guided preprocessing, and clustering, tested on CASP16 oligomer models.
• The result: Benchmarking shows CAD-score-LT produces nearly identical scores to previous versions while significantly reducing runtime, enabling large-scale model clustering and detailed interface analysis.