Mogul
Validate Your Experimental or Predicted Structures Using Experimentally-Derived, Peer-Reviewed Data
Mogul is a crystal structure validation software that can be used to get a rapid, accurate assessment of molecular conformations in the context of millions of experimental observations, in multiple scenarios such as:
- Small molecule structure validation
- Protein–ligand docking pose assessment
- Structure design.
Conduct a swift risk assessment of the conformation, and hence either the confidence to move ahead to the next stage of structural analysis, design, or development, or the warning flag that you may need to go back a step and review your docking, structure refinement, or structural design approach.
Mogul derives the quality of intramolecular geometries and can display distributions of important geometries based on the bond lengths, angles, ring geometries, and torsions of the expertly curated structures in the Cambridge Structural Database (CSD).
Benefits of Using Mogul to Validate Your Structures
View Distribution of Molecular Geometries in the Cambridge Structural Database
Build confidence in your structures by quickly identifying any unusual features, like torsions.
Drill into Each of the Individual Structures Behind a Distribution
Develop a deep understanding of your structure with quick access to each experimentally derived, peer-reviewed structure that is behind an analysis.
Visually Display the Distribution of the Geometrical Features in Easy-to-Read, Sharable Histograms
Compare observed features in your structure to averages found in the CSD. Have confidence in your results, which are based on up to 10,000 randomized structures from the CSD. Leverage the latest data in your analysis with the Mogul library, which is updated quarterly.
Focus on the Individual Features of a Molecule or Generate Reports on Your Whole Structure
Tailor your analysis to a general or targeted review based on your research goals.
Colour Code Potentially Concerning Features for Further Analysis
Understand what parts of the structure are unusual at a glance.
Run Reports Programmatically via the CSD Python API or Use CCDC's Mercury or Hermes Visualization Tools
Assess the quality of intramolecular geometries as part of a standard workflow or run custom checks.
Included in
Fields
Use Cases
Dr John Liebeschuetz
Computational Chemist, Astex Pharmaceuticals
"Mogul is an excellent tool for identifying crystallographic problems with ligands in protein-ligand crystal structures."
Questions from the Computational Chemistry Community
See our complete technical FAQs in our knowledgebase.
FAQs
