XChemExplorer

XChemExplorer streamlines management and analysis of large-scale protein–ligand crystallography datasets to support structure-based ligand discovery (SBLD).

Key Features:

• Batch processing capabilities: Supports batch processing of hundreds to thousands of crystallography datasets, including projects exceeding 1000 datasets.
• Comprehensive metadata management: Records metadata, progress, and annotations in an SQLite database.
• Integration with crystallographic software: Integrates with CCP4 and PHENIX for map calculation, ligand identification, and refinement.
• Scalability for fragment campaigns: Scales to high-throughput fragment-screening projects as demonstrated at the Diamond Light Source.

Scientific Applications:

• Fragment screening: Enables analysis of fragment-screening campaigns, supporting parallel structure determination and ligand identification.
• Structure-based ligand discovery (SBLD): Facilitates parallel determination and comparative analysis of multiple protein–ligand complexes for ligand design initiatives.
• High-throughput crystallography: Applied to large-scale projects comprising hundreds to over 1000 datasets for systematic structure determination.

Methodology:

Workflow steps explicitly include initial map calculation, ligand identification, and refinement via integration with CCP4 and PHENIX; metadata, progress, and annotations are stored in an SQLite database, and the software depends on current CCP4 releases for compatibility.