Educators:
Christiane Ehrt (BioData), Lina Humbeck, Thomas Engel, Lukas Eberlein, Anneke Dittmer, Bernd Kuhn, Mila Krämer, Kenneth Atz, Andrea Volkamer
Date:
25.-29.08.2025
Location:
CIC Summer School on Cheminformatics, University of Hamburg, Hamburg, Germany (https://www.cicsummerschool.de/)
Contents:
The program consists of lectures on selected aspects of ligand- and structure-based design. Topics covered include but are not limited to: pharmacophores, docking, QSAR, homology modeling, cheminformatics methods, molecular dynamics, industrial drug design, structure-based drug design, ligand-based design methods, computational quantum chemistry, structure-based drug design, machine learning applications in drug discovery. Each lecture is followed by a hands-on session using industry-standard software packages.
Speakers will come from academia, the pharmaceutical industry and software companies. Participants will have the opportunity to present a poster.
Learning goals: After completing this school, the participants are able to apply basic methods in cheminformatics, analyze protein structures, perform ligand-based and structure-based virtual screening, use computational quantum chemistry tools, and apply machine learning in various ligand- and structure-based design scenarios
Prerequisites:
Basic knowledge of chemistry and structural biology
Keywords:
Cheminformatics, drug discovery, ligand-based virtual screening, structure-based virtual screening, structure-based design, machine learning, quantum chemistry
Tools:
ProteinsPlus web server (https://proteins.plus) for structure-based design, OpenEye software (https://www.eyesopen.com/ligand-based-design) for ligand-based design, FACCTS (https://www.faccts.de/) for computational quantum chemistry, Schrödinger software (https://www.schrodinger.com/life-science/use-cases/structural-biology/) for structure-based design, TeachOpenCADD (https://volkamerlab.org/projects/teachopencadd/) for machine learning applications in ligand- and structure-based design
Contact: