29474 - Computational Drug Design

Course contents

1) Drug design and discovery
- Drug discovery: the classical paradigm in the post-genomic era (serendipity; screening; chemical modification; rational design)
- Rational drug design (introduction and basic concepts; pharmacophore-based drug design; target-based drug design; integrated approaches)

2) Molecular modeling
- Molecular geometry
- Molecular energies
- Conformational analysis

3) Pharmacophore-based drug design
- Analysis (data collection; pharmacophore construction)
- Design methods
- Examples

4) Target-based drug design
- Analysis (ligand-target interactions; docking simulation)
- Design methods
- Examples

5) Combinatorial chemistry: a tool for drug discovery
- Introduction and basic concepts
- Library design

Office hours

See the website of Maurizio Recanatini