Computer-Aided Drug Design

Module Code
BI2016
Module Coordinators
Andreas Peter Dominik
Teachers
  • Paul Czodrowski
  • 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.

    Contents
    • 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
    1
    Instruction Language
    German
    Total Effort
    3 CrP; an estimated 90 hours, of which approximately 30 are spent in class.
    Weekly School Hours
    2
    Method of Instruction

    Lecture 1 SWS, Exercises 1 SWS

    Requirements for the awarding of Credit Points

    Prüfungsleistung: Projektarbeit

    Evaluation Standard
    according to examination regulations (§ 9)
    Availability
    Yearly
    References
    • 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.
    Prerequisites
    mn1016,bi1006