Oral exam or, in case of too many students, written exam. 50% of the achievable points from the assignments and the project, individually, are required for exam admission. Points achieved in excess of 50% serve as a bonus for the final exam.

Starting with a broad introduction of the pharmaceutical drug development
process, the lecture conveys key concepts of structure-based computer-aided
drug design (CADD). Required basics on pharmaceutical key concepts are discussed
followed by basic concepts for modeling of 3D structures (ligands and
proteins). In the second part key physicochemical interactions between proteins
and ligands are presented, forming the basis to discuss strategies to predict
protein-ligand binding with a strong focus on algorithms for protein-ligand
docking. Finally, the challenging task of estimating binding affinities between
proteins and ligands in silico is introduced, leading to the discussion of scoring
functions, which are developed und used for that purpose.

Students have a working knowledge on the pharmaceutical development process.
They are familiar with protein and ligand structures, with standard methods
to resolve them experimentally, with methods to model 3D structures,
and are able to identify relevant physicochemical interactions between them.
They have detailed knowledge of algorithmic techniques to predict proteinligand
binding (docking and scoring). The students are able to implement methods
to work with protein-ligand structures and to develop simple CADD
tools. Project work strengthened their ability to work in a team and to write
down and to present scientific work.

Lecture slides and additional materials will be provided digitally.

Basic knowledge of protein structure, organic chemistry, and programming skills in Python are recommended.

Recommended textbooks:
1) Leach A. Molecular Modelling", Prentice Hall 2001
2) Schlick T. Molecular Modeling and Simulation", Springer 2010
3) Klebe G. "Wirkstoffdesign", Springer 2009