Max-Planck-Institut für Informatik
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Computer-Aided Drug Design


Teacher: Andreas Kämper

Tutor: Andreas Steffen

Course language: English

Time and location:

Course: Monday, 09:15 - 11:00, Building E1 3, Room 003
Workshops: Building E1 4 (MPI), Room 021 (ground floor).
Office hours: Monday after the lecture,
Tuesday and Wednesday, 11:00-11:45, Building E1 4, 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). No enrollment required, simply come to the first lecture.

Requirements for the course certificate:

Instead of a tutorial, there will be workshops (4 times, 3 hours each). Within these workshops you have to do excercises. If you reach 50 percent of the points in 3 excercises, you can participate in a written exam (Klausur) at the end of the course period. The course fulfills the requirements for the curricula in bioinformatics as optional course with 5 credit points (5 Leistungspunkte).

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. Details will be announced in the lectures.