Wolfson Institute for Biomedical Research



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.