- Automatically generate pharmacophores from the data available
- Sets of active ligands
- Receptor binding sites
- Receptor-ligand complexes
- Perform rigorous Pharmacophore validation based on sets of control compounds with known activity.
- Hypotheses can include
- Geometric, feature-based queries
- Shape-similarity
- “Forbidden” space
- Go beyond the limitations of classical pharmacophore elucidation algorithms by exploring Ensemble Pharmacophores for very large/diverse compound sets with a risk of multiple modes of action
