Advanced Molecular Modelling Applied to Drug Discovery
Syllabus, Master's level, 3FK181
- Code
- 3FK181
- Education cycle
- Second cycle
- Main field(s) of study and in-depth level
- Drug Discovery and Development A1N, Pharmaceutical Chemistry A1F
- Grading system
- Fail (U), Pass (G), Pass with distinction (VG)
- Finalised by
- The Educational Board of Pharmacy, 25 April 2019
- Responsible department
- Department of Medicinal Chemistry
Entry requirements
180 credits of which at least 90 credits in Pharmaceutical Chemistry or the equivalent, including at least 22.5 credits in Organic Chemistry and Pharmaceutical Chemistry. All compulsory computer exercises within the course Computational Medicinal Pharmacy, 7.5 credits, passed. Proficiency in English equivalent to that required for Swedish first-cycle programmes.
Within the Master Programme in Drug Discovery and Development and within the Master Programme in Pharmaceutical Modelling passed grade is required for the compulsory computer exercises within the course Computational Medicinal Chemistry, 7.5 credits.
Learning outcomes
On completion of the course the student should be able to:
- describe different types of protein-ligand interactions and characterise binding pockets
- use different search methods to find compounds with specific properties in large compound databases
- set up, perform and evaluate different virtual screening methods using large datasets
- account for and set up molecular dynamics simulations and free energy calculations
- use chemography to obtain an overview and to visualise large datasets, to use as a complement for compound selection, and to predict biological activity
Content
The course covers advanced methods and strategies used in medicinal chemistry research with a focus on computer-aided drug design. The course includes protein-ligand interactions, docking, chemo-informatics, molecular dynamics simulations, free energy calculations, and chemography. Application of these techniques in virtual screening, structure-based design, and ligand-based design will be addressed and used in computer exercises.
Instruction
The teaching is given in the form of lectures, seminars and computer exercises. Compulsory parts are the seminars, and the computer exercises. The course may be given in English.
Assessment
Individual written examination will be held in the end of the course. Possibility to supplement failed or missed compulsory parts can be given at the earliest at next course and only in case of a vacancy. For a passing grade, successfully passed compulsory course parts and successfully passed examination are required.
Other directives
The course cannot be part of an academic degree together with the course 3FK179 "Advanced Organic Chemistry Towards Pharmaceutical Chemistry Alternatively Molecular Modelling", 15 credits, because of partly overlapping content.