VPS3092 - Computational chemistry II

Leader(s): Dr David Manallack

Offered

Parkville Second semester 2009 (Day)

Synopsis

This unit will focus on computational chemistry techniques in conjunction with related disciplines to provide a fundamental background to the field of drug design and drug discovery. The subject will cover a range of important topics in drug discovery:

• structure based design
• pharmacophores
• molecular properties and databases
• an introduction to bioinformatics
• advanced Quantitative Structure-Activity Relationships (QSAR)

Objectives

This course is designed to provide an overview of computational chemistry methods and their application to pharmaceutical design. The unit will draw on fundamental computational chemistry material from previous units into a more practically oriented introduction of how computational techniques are used within a modern drug discovery setting to improve the efficiency of new medicines research. At the completion of this course the student will have an understanding of and be able to
describe:

1. The concept of druglikeness;
2. The importance of understanding molecular physicochemical properties in drug design;
3. The key properties optimised in a drug discovery program;
4. The utility of databases in drug development;
5. The applications of virtual screening in lead identification;
6. The application of pharmacophores for the selection of screening candidates;
7. Basic methods in bioinformatics;
8. The application of advanced QSAR methods.

Assessment

workshop/practical exercises and assignments: 30%; final exam: 70%

Contact hours

36 1 hour lectures and nine 3 hour practicals

Prerequisites

VPS2141 Computational chemistry
VPS2062 Pharmacology

Additional information on this unit is available from the faculty at:

http://www.monash.edu.au/muso/