General provisions

Corresponds to the earlier course 3FK019; Computational Medicinal Chemistry. 1.5 credits (hp) correspond to 1 credit point (p) according to the earlier study regulation.

Entry requirements

For students in the pharmacy programme; At least 150 credits from term 1-7 of which 60 credits pharmaceutical chemistry including organic chemistry and medicinal chemistry.

For students within the engineering programme, it is required that all the programme chemistry courses under the years 1-2 should be passed.

Admitted to the Master's programme (two-year) in biomedicine. For single subject course: 150 credits including at least 22.5 credits organic chemistry of which 10.5 credits at level B or the equivalent knowledge which are tested individually. Knowledge in English equivalent what is required for general entry claims to Swedish first-cycle programmes.

Learning outcomes

On completion of the course, the student should be able to:

- explain how a molecular mechanics force field is constructed

- describe 3D-QSAR methodology and be able to apply it on different dataset

- describe different strategies to convert peptides to drug-alike molecules

- use a docking program to dock molecules to an enzyme and understand the basics in molecular recognition

- use databases to identify molecules that satisfy different pharmacophore criteria

- calculate the most common physico-chemical descriptors and use these in QSAR analyses

- describe the bases in PCA and PLS

- use multivariate technics in experimental design and optimisation

- build in silico models of predicting drug absorption

- calculate and understand molecular diversity

Content

The course gives an introduction to methods and strategies that are used in medicinal chemistry research with a focus on computer-based drug design. The course includes components such as conformational analysis, pharmacophore modelling, structure-based design, multivariate analysis and 3D-QSAR.

Instruction

The teaching is given in the form of lectures, seminars and computer exercises.

Assessment

Examination is arranged at the end of the course. A passing grade requires passed oral presentation of project work and passed written examination and participation in all compulsory parts of the course. Each student has the right to in all six examinations i.e. one examination and five re-examinations. Completion of compulsory parts takes place by agreement with course coordinator.