Structure-based Drug Design Summer Training

This badge is issued for the participants who completed the course requirements of "Structure-based Drug Design Summer Training".

Course Description:

This workshop provides the participants with the basics and principles of Structure-Based Drug Design (SBDD). It will begin with an introduction about molecular mechanics, force Fields, and the forces involved in drug-receptor interactions. Then, we will deal with protein complexes visualization using Pymol software. The second day will provide the trainees with hands-on training to perform molecular

docking and homology modeling using the appropriate software modules. We will also give an

introduction to MD simulation using GROMACS software.

Main Course Goal:

Providing the participants with the basic knowledge necessary to perform drug design basednon the 3D structures of the protein targets.

Learning Outcomes:

By the end of this course, participants became able to:

1: Define and Explain Key Computational Concepts such as molecular mechanics, force fields, and

molecular dynamics simulation.

2: Navigate and Visualize Protein Complexes using PyMOL and similar software modules.

3: Build a 3D homology models for proteins with unknown 3D structures.

4: Perform and Analyze Molecular Docking to predict the optimal binding orientation of a small

molecule ligand within a receptor site.

5: Set Up a Molecular Dynamics Workflow using GROMACS software.

Course Duration: 12 hours