Structure-Based Drug Design
The one day workshop aims to give a brief introduction to the concept of Structure-Based Drug Design by way of hands-on usage on commercial software and publicly available resources.
- Basic concept of Structure-Based Drug Design
- Practical steps to perform SBDD
- Docking with GOLD
- Protein structures from online Bioinformatics resources
- Testing your own ideas (inhibitors/ligands) via computational structure-based drug design
Date: 12 September (Friday) 2014
Time: 10-4
Places: Maximum 10
Cost: 50 pounds, lunch and tea/coffee provided
Requirement: Good Chemistry background will be beneficial as the workshop will be very specific to SBDD. PhD students, postdocs, academic and support staff are all welcome.
Tentative Agenda
10:00 Registration
10:10 Introduction: Structure-based drug design
10:30 Coffee/Tea break
10:45 Practical 1:
- Finding the right protein structures
- X-ray crystal structures /PDB
- Use of online Bioinformatics tools
12:00 Working lunch
1:00 Practical 2:
- Building and preparation the small molecules for docking
- Common chemical draw programs
- 2D-3D - Accerlys Discovery studio
2:00 Coffee/Tea break
2:15 Practical 3:
- Virtual screening using GOLD
4:00 End
Facilitated by Dr Edith Chan (edith.chan@ucl.ac.uk), who has over 20 years of industrial and academic experience in computational drug design.