Computer-Aided Drug Design

Short Name
Comp. Arzneistoffdesign
Module Code
Module Coordinator
  • Prof. Dr. Andreas Peter Dominik
  • Paul Czodrowski
  • Prof. Dr. Andreas Peter Dominik
  • Daniel Kuhn
Short Description
The course introduces the principles of computer-assisted design of drug molecules. Practical training by applying commercial and public domain software to selected examples will facilitate the acquisition of concepts of drug discovery and design.
Learning Objectives

Students know methods and tools of computer-aided design of novel drug molecules. They are competent in application of computational methods and know different approaches and strategies of computational chemistry in the pharmaceutical industry and be able to explain the results and discuss and justify differences.

  • Principles of ligand-based drug design.
  • Principles of drug design based on X-ray-structures.
  • Application of software tools (commercial and public domain).
  • Computational chemistry methods of lead discovery.
  • Methods and strategy of lead optimization.
Duration in Semester
Instruction Language
Total Effort
3.0 CrP; an estimated 90 hours, of which approximately 30 are spent in class.
Weekly School Hours
Method of Instruction

Lecture 1 SWS, Exercises 1 SWS

Requirements for the awarding of Credit Points

Prüfungsvorleistung: keine

Prüfungsleistung: Projekt

Evaluation Standard
according to examination regulations (§ 9)
  • Vorlesungsunterlagen
  • G. Klebe: Wirkstoffdesign - Entwurf und Wirkung von Arzneistoffen
  • Wlodawer, A. & Vondrasek, J. INHIBITORS OF HIV-1 PROTEASE: A Major Success of Structure-Assisted Drug Design1. Annu. Rev. Biophys.