Computer-Assisted Drug Design (Practical Course)

Abstract

The practical course is open for master and graduate students to get an introduction into hands-on computer-assisted drug design. The class includes an introduction to computer-based screening of a virtual compound library, subsequent synthesis of candidate ligands, and biochemically testing for activity on pharmacologically important drug targets.

Objective

Participants become familiar with state-of-the-art methodologies in a real-life computer-aided medicinal chemistry project. Participants work as small teams, perform literature research and discuss recent research findings. A seminar talk is to be given presenting the molecular design strategy chosen and the results obtained during the course.

Content

The course offers the possibility for people with and without computational and or laboratory background to get an introduction into computer-assisted drug design, as well as practical training in a modern chemical laboratory. Using various software suites, the participants will computationally create and screen a virtual compound library for potential active small molecules. The process will involve an introduction to screening a virtual compound library, synthesizing candidate inhibitors, and biophysical testing against a pharmacologically important drug target.

Resources