Ligand Design and Optimization

• Using x-ray or receptor models
• Using pharmacophores

De Novo Design

• Ligand optimization
• New scaffolds
• Linking active fragments
• New design of novel, high scoring ligands

Virtual Screening

• Docking into receptor models
• Matching to pharmacophores
• Extensive library of available compounds

Construction of Receptor Models

• Based on X-ray structures
• Homology models
• "Pseudo receptor" based on overlay of active ligands

Construction of Pharmacophore Models

Specific examples:

• Design with X-ray structures
• Design with pharmacophores
• Design with "pseudo receptor"