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Computer-Assisted Drug Design
Last Updated: 2026-02-05 15:34:56
Abstract
The lecture series provides an introduction to computer applications in medicinal chemistry. A focus is on molecular representations, property predictions, molecular similarity concepts, virtual screening techniques, and de novo drug design. All theoretical concepts and algorithms presented are illustrated by practical applications and case studies
Objective
The students will learn how computer simulation generates ideas for drug design and development, understand the theoretical principles of property prediction and computer-generated compound generation, and understand possibilities and limitations of computer-assisted drug design in pharmaceutical chemistry. As a result, they are prepared for professional assessment of computer-assisted drug design studies in medicinal chemistry projects.
Resources
Literature
Recommended textbooks: 1) G. Schneider, K.-H. Baringhaus (2008) "Molecular Design - Concepts and Applications", Wiley-VCH: Weinheim, New York. 2) H.-D. Höltje, W. Sippl, D. Rognan, G. Folkers (2008) "Molecular Modeling: Basic Principles and Applications", Wiley-VCH: Weinheim, New York. 3) G. Klebe (2009) "Wirkstoffdesign", Spektrum Akademischer Verlag: Heidelberg.
General Information
- Language
- English
- Levels
- BSC , MSC
- Frequency
- Yearly recurring
Examination
- Type
- graded semester performance
Registration & Places
- Max Places
- 57
- Signup End
- 05.10.2020
Course Components
| Type | Title | Time & Place | Hours |
|---|---|---|---|
| lecture | Computer-Assisted Drug Design |
|
1 h weekly |