- Docente: Maurizio Recanatini
- Credits: 6
- SSD: CHIM/08
- Language: Italian
- Teaching Mode: Traditional lectures
- Campus: Bologna
- Corso: Long cycle 2nd degree programme in Chemistry and Pharmaceutical Technologies (cod. 0038)
Learning outcomes
The theoretical course is aimed at providing knowledge of some computational approaches to drug design. In details, the approaches based on ligand (ligand-based) and target (structure-based) will be introduced and some successful examples reported.
The computational medicinal chemistry laboratory is aimed at providing the knowledge about molecular modeling software currently used at academic and industrial level during the drug design phase of a drug discovery project.
Course contents
The course will be composed by theoretical lessons and computer-based laboratory exercises.
1) Drug design and discovery
- Drug discovery: the classical paradigm in the post-genomic era
- Rational drug design
2) Molecular modeling
- Molecular geometry
- Molecular energies
- Conformational analysis
- Advanced sampling methods
3) Pharmacophore-based drug design
- Analysis (data collection; pharmacophore construction)
- Design methods
- Examples
4) Structure-based drug design
- Analysis (ligand-target interactions; docking simulation; virtual
screening)
- Design methods
- Examples
5) Laboratory of computational medicinal chemistry
- Internet DataBank: PDB, ExPASy, PubMed, Etc.
- Molecular modeling software: ISIS Draw, RasMol, VMD, PyMol, etc
- Construction of ligands
- Example of conformational analysis
- Analysis of 3D protein structures and ligand-target complexes
- Docking simulations
- Examples of computational ligand design
Readings/Bibliography
H.D. Hoeltje e G. Folkers, Molecular Modeling, Basic principles and applications, VHC, Second Edition 2003
A.R. Leach, Molecular Modelling, Principles and Applications, Person Education Limited, 2001
Assessment methods
An interview for the theoretical part and a detailed description of the interactions of a ligand-protein complex of pharmaceutical interest, for the computer-based laboratory.
Office hours
See the website of Maurizio Recanatini