BPS3031 Computational drug design
Faculty of Pharmacy and Pharmaceutical Sciences
BPS3031 Computational drug design is a level 3, 6-credit-point, undergraduate unit from the Faculty of Pharmacy and Pharmaceutical Sciences, offered in 2026 in Semester 1 at Malaysia and Parkville. It needs BPS2022.
- Credit points
- 6
- Offered in 2026
- Semester 1
- Malaysia, Parkville
- Assessment
- Exam 50%
- and 2 other tasks
This is the 2026 handbook entry. See the 2027 entry.
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Requisites
Before BPS3031
Prerequisites
Pass these before you enrol.
After BPS3031
No unit lists BPS3031 as a prerequisite in the 2026 handbook.
Overview
This unit introduces you to the key concepts and practical application of computational methods in chemistry and drug discovery. The unit will teach fundamental programming skills using the widely-used programming language Python and apply them to the key skills of as data visualization, chemoinformatics, and machine learning. It will cover important molecular modelling methods including molecular docking, molecular dynamics, and quantum mechanical calculations, as well as bioinformatics methods. You will learn to use molecular modelling software and to construct and validate QSAR models, use supervised and unsupervised learning techniques, and to critically evaluate the role of computational tools in drug development.
Offerings in 2026
| Teaching period | Campus | Mode |
|---|---|---|
| First semester | Malaysia | On campus |
| First semester | Parkville | On campus |
Assessment
- Workshop tasksWritten30%
- Mid-semester testQuiz / Test20%
- Final assessmentExamination50%
Assessment details may change. Please refer to the assessment information in Moodle closer to the start of the teaching period.
Learning outcomes
When you finish this unit, you should be able to:
- 1
Apply fundamental programming skills using the programming language Python, including using use of variables, conditionals, loops, functions and data visualization
- 2
Utilise molecular modelling techniques including molecular docking, molecular dynamics, and basic quantum mechanical calculations using computational chemistry software
- 3
Use QSAR and chemoinformatics techniques to analyse molecular and biological data.
- 4
Build, validate, and interpret statistical and machine learning models for regression and classification in chemistry
- 5
Perform bioinformatics tasks such as sequence alignment and BLAST searches
- 6
Critically analyse the use of computational methods in drug development
Workload and teaching
- Workshops36 hours
- Assessments1 hours
- Applied sessions12 hours
- Teaching approachEnquiry-based learning
- Teaching approachProblem-based learning
- Teaching approachActive learning
- Teaching approachOnline learning
- Twelve 1-hour online modules (discovery)
- Twenty-four 1-hour interactive lectures (online modules)
- Six 2-hour Q&A sessions
- Ten 3-hour workshops
- One hour of scheduled assessment
Learning resources
Technology resources
For more information on Bring Your Own Device (BYOD) specifications and the technology systems and services available to students, review the Student Technology Essentials Handbook
Contacts
- Unit Coordinators
- Associate Professor David Chalmers
- Dr Nafees Ahemad
- Chief Examiners
- Associate Professor David Chalmers
Common questions
What are the prerequisites for BPS3031?
You need BPS2022 before you enrol.
When is BPS3031 offered?
In 2026, BPS3031 runs in Semester 1 at Malaysia and Parkville.
Does BPS3031 have an exam?
Yes. The exam is worth 50% of the final mark, alongside 2 other tasks.