StructureProfiler
StructureProfiler is a tool for the automated quality assessment of protein–ligand complex structures. It evaluates sets of three-dimensional structures using multiple quality indicators covering the overall structural model, the binding site, and the ligand. These indicators include model-level parameters such as the R factor, active-site properties such as bond-length deviations, and ligand-specific criteria such as electron density support and torsion-angle validity.
Key benefits
Automated quality profiling of protein–ligand complex structures
Combines model-, binding-site-, and ligand-level quality indicators
Supports consistent comparison of multiple structures
Helps identify structures that may be unsuitable for downstream computational analyses
Reduces the effort required for manual structure inspection
Supports transparent and reproducible structure selection
Applications
Selection of protein–ligand complexes for docking and modelling studies
Quality control before structure-based drug design
Assessment of experimental structure quality
Identification of problematic ligands or binding-site geometries
Evaluation of benchmark datasets for method development
Comparison and prioritization of alternative structural models
Intended use
StructureProfiler is intended for structural biologists, medicinal chemists, computational chemists, and researchers in structure-based drug discovery who need to assess the quality and suitability of protein–ligand complex structures before using them in computational experiments, benchmarking, or method evaluation.
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