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2022/23 Taught Postgraduate Module Catalogue

BMSC5231M Structure-based Drug Discovery

15 creditsClass Size: 40

Module manager: Dr Stephen Muench

Taught: Semester 2 (Jan to Jun) View Timetable

Year running 2022/23

This module is not approved as an Elective

Module summary

This module will study how the 3-dimensional molecular structures of drug targets can contribute to therapeutic drug discovery. It will provide students with a broad understanding of the subject from structure determination to compound design. It will be accessible to students with diverse backgrounds and provide both taught material and hands-on practical experience. The emphasis will be on the methodologies that underpin structure determination, fragment-based drug discovery and in silico structure-based drug design but also on the practical applications of these techniques in different settings from academia to industry. Hence this grounding in the theory will be complemented with an emphasis on providing real life examples of the process on a range of different drug targets from cancer therapy to anti-infective drug design to G-protein coupled receptors.


The objectives are to:
- Provide a detailed overview of the structure-based drug design pipeline from structure determination to compound identification & development.
- Provide an overview of the leading structural biology techniques (crystallography/cryo-EM/bio-NMR) with a focus on their strengths and weaknesses specifically in structure-based drug design.
- Provide tutorial based two-way discussions with academics actively using structure-based drug design to get “real-life” examples and experiences of the area.
- Provide practical training on computational approaches within structure-based drug design, which enables/supports compound hit identification and optimisation.

Learning outcomes
On completion of the module, students should be able to:
1. Through an essay, demonstrate knowledge of the subject including: how drug target structures are determined; how computational modelling & medicinal chemistry are used to identify, design and optimise drugs; the strengths and limitations of structure-based drug design;
2. Through a report, demonstrate ability to perform computer-aided drug design (CADD);
3. Through a presentation, evidence ability to communicate and debate effectively within group discussions.


The module will be split into three parts that will each be delivered in a distinct way.

The first element will be based upon lectures (blended delivery) and tutorials, and will cover the main structure-determination methodologies and techniques which are an essential prerequisite for structure based drug design and how the structures are used for ligand docking, virtual screening, fragment-based drug discovery and computational drug design.

The second element will be tutorial based and will involve peer discussion with academics (and industrial contacts if appropriate) who are actively involved in structure-based-drug design. This will be in the form of a “flipped classroom” with papers read before the tutorial, with the tutorial itself based around discussing the academic’s work.

The third element will be practical based and involves computational work allowing the students to have hands-on experience of computer-aided structure-based drug design.

Teaching methods

Delivery typeNumberLength hoursStudent hours
On-line Learning101.0010.00
Independent online learning hours15.00
Private study hours103.00
Total Contact hours32.00
Total hours (100hr per 10 credits)150.00

Private study

For each topic, online and/or written learning resources are provided and students complete coursework (written or online) for which feedback will be provided. All of the work is completed independently although tutors may be contacted if students encounter specific difficulties. Resources are provided via the VLE, which may include lecture notes, lecture/desktop capture, references to journal articles / book chapters.

Opportunities for Formative Feedback

We will run a drop-in session for all students to discuss their essays with the core module team (Muench and McPhillie). The introductory material taught in the first element will be supported by a formative tutorial(s)/MCQs.

We will give formative feedback during the seminar-based group discussions (5 in total) in the second element, with an emphasis on their oral communication skills.

The practical work will be led by Dr McPhillie who will run a series of computational workshops (5 in total), with regular opportunities for oral feedback on progress.

Methods of assessment

Assessment typeNotes% of formal assessment
EssayEssay on an example where structure based-drug design has been used in drug discovery and development50.00
Oral PresentationPresentation of how the student would solve/approach a structure-based drug design scenario10.00
PracticalReport based on the computational work carried out during the practical workshops and private study40.00
Total percentage (Assessment Coursework)100.00

Exact form of coursework varies according to the topics chosen, but may include deductive problems, multiple choice questions, or other types of computer-based exercise.

Reading list

There is no reading list for this module

Last updated: 14/10/2022


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