ELIXIR | 3D-Bioinfo: Integrating structural and functional data to support in silico predictions in drug design
Thursday, 3rd September
13:30 to 16:30 (CEST)
Instructors and helpers
- Christine Orengo | University College London (UCL), United Kingdom
- David Armstrong | Protein Data Bank in Europe (PDBe), United Kingdom
- Vincent Zoete | University of Lausanne (UNIL), Switzerland
The 3D-BioInfo Community aims to increase interoperability between resources by
developing and promoting data standards, integrating data where appropriate and
developing robust benchmarking strategies for prediction algorithms (e.g. protein
structures, complexes, ligand/drug docking). Two major activities are the integration
of known and predicted functional site data (e.g. ligand binding and protein interface
residues) and protein ligand docking. In the first part of this tutorial students will be
taught how to access the site data in the PDBe Knowledge Base. The second part
will then cover protein ligand interactions and drug design.
Attendees with an interest in finding and understanding functional information related
to macromolecular structures and drug binding sites. Attendees should have a basic
knowledge of biology and very basic knowledge of chemistry.
This tutorial is open to at most 20 attendees.
Computer with UCSF Chimera installed and a web browser (recent version of Firefox
|13:30 - 14:30||Introduction to the 3D-BioInfo Community and available proteins structure and function annotations - Christine Orengo|
|14:30 - 15:30||Introduction to the Protein Data Bank in Europe Knowledge Base (PDBe-KB) resource and the aggregated views of proteins. Demonstration of the visualization tools in these pages and how they can be used to identify important functional sites - David Armstrong|
|15:30 - 16:30||Introduction to molecular interactions in binding of drug-like ligands, followed by a tutorial on UCSF Chimera and docking tools - Vincent Zoete|