Computer-Aided Drug Design
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.
Lecture 1 SWS, Exercises 1 SWS
- 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.