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Computer-Aided Drug Design


Teacher: Andreas Kämper

Tutor: Andreas Kämper

Course language: English

Time and location:

Course: Wednesday, 14:00-15:30 h, Building 46, room 533 (rotunda 5th floor)
Workshops: Third workshop (optional) during the semester break. Coverage: Virtual screening, similarity measures, ADMET, property estimation. Please send an e-mail if you'd like to attend. First possible date is October 8, 2003.
Office hours: Mon-Wed, 11:00-11:45, Building 46, Room 505.


The course is optional and is targeted towards students of bioinformatics, 4th semester or above. Students with a pre-diploma or equivalent in chemistry, pharmacy, biology, or related fields are welcome. However, the course is only suitable to computer scientists with a strong background in chemistry or biology (e.g. school project).

Requirements for the course certificate:

Instead of a tutorial, there will be a workshop (4 times, 3 hours each). Within this workshops you have to do an excercise. If you reach 50 percent of the points in 3 excercises, you can participate in an oral exam at the end of the course period.

Overview of the course:

The course presents basic concepts of computer-aided drug design, both ligand-based and structure-based approaches. Problems that are covered include: compound preprocessing, chemical databases, virtual screening, docking, de-novo design, scoring functions, prediction of ADME/tox properties, chemical similarity measures, and quantitative structure-activity relationships. In the workshops, hands-on sessions allow access to cutting-edge technology software for various steps in rational drug design.

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