Graduate School of health and Medical Sciences

Biostructures and Molecular Modelling in Drug Research
Provider: Faculty of Health and Medical Sciences

Activity no.: 3138-18-00-00
	Enrollment deadline: 01/09/2018

Date and time	29.10.2018, at: 09:00 - 09.11.2018, at: 16:00
Regular seats	16
Course fee	11,520.00 kr.
Lecturers	Flemming Steen Jørgensen
ECTS credits	6.50

Contact person	Marianne Wieslander Jørgensen E-mail address: marianne.joergensen@sund.ku.dk

Enrolment Handling/Course Organiser	PhD administration E-mail address: phdkursus@sund.ku.dk

Aim and content This course is free of charge for PhD students at Danish universities (except Copenhagen Business School). All other participants must pay the course fee. Anyone can apply for the course, but if you are not a PhD student, you will be placed on the waiting list for the course until enrollment deadline. After the deadline of enrollment, available seats will be allocated to students on the waiting list. Learning objectives The course objectives are to introduce participants to different experimental methods and methods in molecular modelling (or computational chemistry) for determination and analysis of three-dimensional structures of biologically important molecules. The application of these methods in the study on relationships between molecular structure and biological activity are dealt with in detail. The course will provide the participants with the opportunity to apply molecular modelling methods to their own research problems. Content Nearly all drugs exert their effect by an interaction with a biological macromolecule, i.e. by activation of a receptor or by inhibition of an enzyme. This interaction involves a specific molecular interaction between the drug (the ligand) and the macromolecule (often a protein). Today, considerable information has been accumulated about the relationships between structure and activity for most types of drugs. Nevertheless, knowledge about the molecular interactions between the drug molecule and the macromolecule in the organism is still limited in most cases. The most important experimental method for determination of structures of organic molecules is X-ray crystallography. By X-ray crystallographic methods it is possible to determine high-resolution three-dimensional structures of small molecules as well as macromolecules such as proteins. NMR spectroscopy and molecular modelling methods represent alternative methods for the determination of three-dimensional structures and biologically relevant targets. The term, molecular modelling, comprises a variety of computer-based methods used to construct three-dimensional models of chemical compounds, and to calculate a number of different characteristics for the compounds (e.g. shape, flexibility, charge distribution, lipophilicity). Computer graphics is very important for visualisation of the molecules and their characteristics. Molecular modelling makes it possible to construct models of already known molecules, but also unknown or not yet synthesised molecules can be investigated. With molecular modelling it is possible to study the relationships between molecular structure and various properties, and to assist in design of compounds with preselected properties. Molecular modelling and computer graphics are powerful tools in the study of the relationships between molecular structure and biological activity, and thus essential in the process of rational drug design. Molecular modelling has become an indispensable part of modern medicinal chemistry and during the last decade the methods have been implemented in most pharmaceutical companies. During the course a number of examples of biological (pharmaceutical) importance will be presented and discussed with special emphasis on the following topics: • Molecular structures and 3D-databases: Experimental methods (X-ray crystallography and NMR spectroscopy), computational methods (homology building) and 3D-databases including crystallographic databases (Protein Data Bank),. • Molecular mechanics-based methods: Different force fields (potential functions, parameters, limitations), energy minimisation, charges, electrostatics and molecular dynamics simulations. • Quantum mechanics methods: Approximations, basis set, determination of properties (e.g. structures, energies, charges). • Structure-activity analyses: Conformational analysis, conformational energies, conformational search methods, template fitting and pharmacophore identification. • Protein-ligand interactions: Binding energies, docking, structure-based molecular design, de novo design. • ADME (absorption, distribution, metabolism and excretion) modelling. The practical exercises will include tutorials aimed at learning specific tasks and projects based on the participants' own research activities. Participants The course addresses PhD students with an MSc degree in biochemistry, biology, chemistry, pharmacology or pharmacy, or research scientists in the pharmaceutical industry. Relevance to graduate programmes The course is relevant to PhD students from the following graduate programmes at the Graduate School of Health and Medical Sciences, UCPH: All graduate programmes Language English Form The course will be organised as a course of two weeks' duration and will comprise 20 lectures and approx. 40 hours practical exercises and discussions. Lecture notes and selected scientific publications will be used. Course directors Professor Flemming Steen Jørgensen, fsj@sund.ku.dk, and Associate Professor Lars Olsen, lo@sund.ku.dk, Department of Drug Design and Pharmacology at the Faculty of Health and Medical Sciences, University of Copenhagen. Teachers Professor Flemming Steen Jørgensen and Associate Professor Lars Olsen, Department of Drug Design and Pharmacology at the Faculty of Health and Medical Sciences, University of Copenhagen and external lecturers from academia and industry. Dates 29. October – 9. November 2018. Course location PharmaSchool, Universitetsparken 2/Jagtvej 160, 2100 Copenhagen Registration Please register before 15 December 2017 Seats to PhD students from other Danish universities will be allocated on a first-come, first-served basis and according to the applicable rules. Applications from other participants will be considered after the last day of enrolment. Note: All applicants are asked to submit invoice details in case of no-show, late cancellation or obligation to pay the course fee (typically non-PhD students). If you are a PhD student, your participation in the course must be in agreement with your principal supervisor.

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