General provisions

This course substitutes and corresponds to 3FK181.

Entry requirements

Within the Master of Science Programme in Pharmacy: 150 credits, including passed courses in General and Organic Pharmaceutical Chemistry, Medicinal Chemistry, and passed compulsory computer exercises within the course Computational Medicinal Chemistry, 7.5 credits.

Single subject course: 150 credits of which at least 90 credits in Pharmaceutical Chemistry or the equivalent, including at least 22.5 credits in Organic Chemistry and Medicinal Chemistry, and passed compulsory computer exercises within the course Computational Medicinal Chemistry, 7.5 credits.

Within the Master's Programme in Drug Discovery and Development and within the Master's Programme in Pharmaceutical Modelling: Passed grade is required for the compulsory computer exercises within the course Computational Medicinal Chemistry, 7.5 credits. Proficiency in English equivalent to that required for Swedish first-cycle programmes.

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

- Account for and use quantum chemical methods for the development of drug molecules

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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 quantum chemistry. 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. For a passing grade, successfully passed compulsory course parts (Computer exercise, 3 credits) and successfully passed examination (Examination, 4.5 credits) are required.

If there are special reasons for doing so, an examiner may make an exception from the method of assessment indicated and allow a student to be assessed by another method. An example of special reasons might be a certificate regarding special pedagogical support from the University's disability coordinator.

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.