BPS3211 Computational drug design

When you finish this unit, you should be able to:

1. 1

   Describe:

   • A broad understanding of computational chemistry and its application to drug bimolecular problems
   • the molecular interactions (including bonded and non-bonded) which govern drug-target interactions
   • molecular mechanics energy calculations and the information that these calculations can provide
   • the components making up molecular mechanic force fields including bond stretching, angle bending, dihedral angle terms, and non-bonded interactions (van der Waals and electrostatic)
   • molecular simulation methods
   • the statistical methods used to develop QSAR equations and their application in drug discovery
   • quantum mechanical (QM) calculations and the information that they can provide
2. 2

   State:

   • drug physico-chemical properties including electronic, steric, and hydrophobic
   • characteristics and their impact on biopharmaceutical properties
3. 3

   Explain:

   • the pharmacophore concept and its use in drug discovery
4. 4

   Define:

   • molecular potential energy surfaces and the concepts of global and local minima
   • the Boltzmann distribution and the relationship between temperature and the population of energetic states
5. 5

   Discuss:

   • principles of structure- and ligand-based drug design
6. 6

   Demonstrate the following practical skills:

   • deriving pharmacophore models and QSAR equations
   • carrying out molecular mechanics, quantum mechanics and docking experiments using modelling software
   • using modelling software to study molecular conformation and analyse drug-receptor interactions
   • investigating a research topic using literature sources

   
   
   

7. 7

   Communicate effectively:

   • the outcomes of computational chemistry investigations in oral and written formats.