Introduction to drug design
Drug development process
The role of computational methods
Ligand-based approaches
- Molecular representation
- Property and descriptor calculation
- Similarity and diversity
- The pharmacophore model
Structure-based approaches
- 3D structure of macromolecules: the PDB
- Docking and scoring
Virtual screening
- Approaches
- Criteria for the compound selection (drug-likeness, ligand efficiency)
- Examples
Computer practice exercises on a case study
