Models of protein–ligand crystal structures: trust, but verify
X-ray crystallography provides precise, high-resolution 3D protein-ligand structures critical for accurate drug design and computational biology.
It requires rigorous validation using electron density fit, stereochemistry, and model geometry to ensure the reliability of protein-ligand models.
Strict validation prevents overinterpretation and supports high-quality scientific research by confirming structural accuracy and binding plausibility.
Metrics underscoring why X-ray crystallography is the gold standard for creating precise protein-ligand models—essential for advancing drug design and computational biology—while advocating rigorous validation to combat overinterpretation and ensure reliability in scientific research.