Educators:
Prof. Matthias Rarey, Dr. Christiane Ehrt
Date:
22 August 2023
Location:
CIC Summer School on Cheminformatics, Halle an der Saale, Germany (https://www.cicsummerschool.de/)
Contents:
Introduction to Structure-Based Design on ProteinsPlus: Exploring Binding Sites with SIENA, EDIA, and PoseEdit; Molecular Docking of Interesting Compounds into the Target Binding Site with JAMDA; Generating Ideas for Drug Discovery with GeoMine; Predicting the Soakability of Crystal Structures with LifeSoaks
Learning goals:
Learning to perform protein structure analyses, protein ensemble generation, protein-ligand interaction analysis, molecular docking, binding site comparisons, and soaking predictions
Prerequisites:
basic knowledge on protein structures, binding sites, and their interaction with small molecules
Keywords:
structure-based drug design, protein structure analysis, protein-ligand interactions, molecular docking, crystal channels
Tools:
Proteins.plus - ProteinsPlus web server tools (SIENA, EDIA, PoseEdit, JAMDA, GeoMine, LifeSoaks)
Contact: