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.