Module Title
Drug Design and Drug Discovery
Examination Arrangements
Two hour examination
This module deals with how basic concepts regarding molecular structure and function
relate to drug design & discovery. The module will have a theory and practical component.
The theory component will deal with thermodynamics, molecular modeling, protein
structure, natural products, heterocycles and how these related to drug design & drug
discovery. The practical component will focus on computational methods and how they are
appied in drug design.
On successful completion of this module the learner should be able to:
1. Relate concepts in molecular mechanics to thermodynamic properties of ligandprotein interactions (enthalpy, entropy, the role of solvent)
2. Understand classical mechanical force fields and molecular dynamics simulations
3. Be competent in accessing and retreiving data from structure databases, and in using
computational software to analyze and vizualize molecular complexes
4. Define the issues associated with computational conformational sampling,
automated docking, and binding energy calculations
5. Understand the historical and current importance of natural products as drugs and
drug leads and identify the most important natural sources for drug discovery
6. Describe the advantages, challenges as well as concepts and methods used in natural
product drug discovery
7. Describe the role of heterocyclic molecules in drug discovery, including the
mechanism of action of anticancer and antiviral agents (e.g. mitomycin C and AZT)
8. Understand biosynthetic and drug activation reactions involving DNA, RNA, ATP,
cAMP, S-adenosyl methionine and NQO1.