Computer-aided drug design
This course focuses on the major methodologies applied in drug design including both ligand based and structure based approaches. After being introduced to molecular mechanics and conformational analysis ligand based techniques are discussed to develop quantitative structure-activity relationships. The main tools of modelling macromolecular structures are followed by structure based approaches that includes docking and scoring. Finally, prediction of physicochemical properties and their relationship to the ADME/PK profile is discussed
Main topics
Introduction to drug discovery
Molecular interactions in protein-ligand complexes
Molecular mechanics
Conformational analysis
Macromolecular modelling
QSAR-models (Free-Wilson, Hanch, COMFA)
Docking simulations and virtuals screening
Prediction of physchem properties and ADME parameters
Suggested literature
- György M. Keserű, István Kolossváry: Molecular Mechanics and Conformational Analysis in Drug Design, Blackwell Science, 1999
- Keserű György Miklós, Kolossváry István: Bevezetés a számítógépes gyógyszertervezésbe, A kémia újabb eredményei 99. kötet, Akadémiai Kiadó, 2006.
- Keserű György Miklós (szerk): A gyógyszerkutatás kémiája, Akadémiai Kiadó 2011.