Educators:
Eva Nittinger (BioData), Matthias Rarey (BioData), Ida Schomburg (BioData), Greg Landrum (CIBI)

Date:
23./24.09.2019

Location:
Universität Hamburg, ZBH – Center for Bioinformatics, Bundesstr. 43, 20146 Hamburg

Contents:
In this workshop, you will get to know a combination of tools and webservices for searching and analyzing protein structure data. The focus will be on protein function and related interactions to small molecules. We will work with two web- and two software platforms: BRENDA, the database for enzyme structures will be used to gather information about enzyme structures. The ProteinsPlus web service contains a diverse range of software solution for the analysis of protein structures and its application in molecular modeling approaches. NAOMI ChemBio Suite contains desktop software for cheminformatics and advanced modeling. KNIME offers diverse options for the analysis of biological data and the generation of analytical workflows.

Learning goals:
This course is designed for life and computer scientists with interest in protein structures, but only very basic experience. Topics include: Finding and selecting protein structure data, evaluating the quality of experimental data, preprocessing structure data for modeling, first modeling steps like the analysis of binding site properties and conformational flexibility. Furthermore, we will introduce basic Cheminformatics tools.
Usage of ProteinsPlus, BRENDA, NAOMI ChemBio Suite, and KNIME; all software introduced is available for free for academic use.

Prerequisites:
General knowledge of proteins and their role in life sciences

Keywords:
Protein structures, protein-ligand interactions, molecular modeling, structure-to-function relationships, cheminformatics, ProteinsPlus, BRENDA, EnzymeStructures, KNIME

Tools:
ProteinsPlus, BRENDA, NAOMI ChemBio Suite, KNIME