CSD-Discovery

• Perform protein-ligand docking experiments and virtual screening using GOLD
  

• Validate your receptor-bound ligand geometry using the same CSD routines in place at the Protein Data Bank
• Drive the design of your ligands by knowledge driven prediction of their geometry
• Generate conformers derived directly from all the latest validated experimental data from the CSD

• Analyse, predict and understand protein and ligand interactions using Full Interaction Maps and Superstar

• Utilise our knowledge based virtual screening workflow to find new hits using protein-ligand docking or ligand-based approaches 

• Interrogate the CSD and the PDB for common interaction patterns using CSD-CrossMiner

This year we have introduced the new application CSD-CrossMiner – an interactive and highly versatile pharmacophore query tool. CSD-CrossMiner is provided with ready-to-use databases for navigating both the CSD and protein-ligand binding sites from the PDB. This delivers an overall interactive search experience with application areas including interaction searching, scaffold hopping and the identification of novel fragments for specific protein environments.

Other improvements made to CSD-Discovery include:

• Improvements to CSD Conformer Generator to better account for sparse distributions and rarer ring conformations
• A new CSD Python API menu in Hermes allowing you to create and run your own Python scripts within the Hermes application
• Cavity viewing and highlighting of proteins
• Improvements to GOLD for configuration of constraints
• Exposure of pharmacophoric-driven constraints for docking

• Identify fragment binding sites on an apo protein

• Ultrafast binding site comparison methodology