StructureProfiler

StructureProfiler profiles X-ray protein structures to assemble objective, customizable validation datasets for computational studies of protein function elucidation and structure-based drug design.

Key Features:

• Automatic Profiling: Automates assembly of validation datasets from X-ray protein structures to replace manual curation.
• Customizable Criteria: Applies user-definable selection criteria commonly used in benchmark dataset assembly.
• Multiple Dataset Configurations: Supports predefined dataset configurations including Astex, Iridium, Platinum, and combined datasets.
• Comprehensive Results: Produces combined-test results and lists Protein Data Bank (PDB) IDs that meet the specified criteria.

Scientific Applications:

• Protein Function Elucidation: Supplies high-quality 3D structural datasets to support analyses of protein mechanisms and interactions.
• Drug Design: Identifies and profiles structures that meet criteria relevant for structure-based therapeutic development.

Methodology:

It leverages computational techniques to systematically evaluate X-ray protein structures and applies selection criteria to assemble high-quality validation datasets.