StructureProfiler

StructureProfiler validates X-ray protein structures by screening and scoring them against established selection criteria and electron-density metrics to assemble high-quality datasets for structure-based design and computational biology.

Key Features:

• Automated Profiling: Performs automated profiling of X-ray protein structures to provide objective and reproducible evaluations.
• Comprehensive Criteria: Applies selection criteria from Astex, Iridium HT, and Platinum and supports combined configurations for structure screening.
• Enhanced Validation Metrics: Uses the EDIAm electron-density scoring system in place of traditional electron density validation metrics for structure assessment.

Scientific Applications:

• Drug Design: Generates validated structural datasets to support structure-based drug design and ligand-based modelling.
• Protein Function Elucidation: Provides validated structures to inform analyses of protein function and mechanism.

Methodology:

Automated profiling of X-ray protein structures using selection criteria from Astex, Iridium HT, and Platinum (including combined configurations) and evaluation with the EDIAm electron-density scoring system.