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  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 course introduction, 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. Students who have failed the first examination are allowed five re-examinations.

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.