FragMAXapp

FragMAXapp provides processing and visualization of macromolecular crystallography data focused on Crystallographic Fragment Screening (CFS) for fragment screening campaigns in drug discovery.

Key Features:

• Data processing: Implements multiple methods for processing macromolecular crystallography datasets.
• Structure visualization: Visualizes macromolecular crystallography data and summarizes outputs from analyses.
• Fragment screening support: Emphasizes Crystallographic Fragment Screening (CFS) workflows for fragment screening campaigns in drug discovery.
• Refinement and ligand identification: Supports structure refinement and ligand identification methods for fragment-bound complexes.
• Project management for CFS: Organizes and manages outputs and metadata from CFS projects.
• High-throughput data handling: Handles large-scale datasets arising from automated, high-throughput macromolecular crystallography beamlines.
• Integration with facility computing: Leverages computing infrastructure available at facilities such as MAX IV Laboratory.

Scientific Applications:

• Early-stage drug discovery: Enables identification and characterization of fragment hits in Crystallographic Fragment Screening campaigns.
• High-throughput crystallography analysis: Processes and summarizes large numbers of macromolecular crystallography datasets from beamlines.
• Ligand modeling and validation: Supports refinement and ligand identification workflows for validating fragment binding in crystal structures.

Methodology:

Computational steps explicitly include multiple methods for data processing, structure refinement, ligand identification, and summarization of outputs executed using computing infrastructure at MAX IV Laboratory.