The lecture series provides an introduction to computer applications in medicinal chemistry. The topics cover molecular representations and similarity, ligand-based virtual screening, and structure-based virtual screening. All theoretical concepts and algorithms presented are illustrated by practical applications and case studies
Learning objective
The students will learn how molecules can be represented in computers and how molecular similarity is calculated. They will learn the concepts of ligand-based and structure-based virtual screening to identify potential drug candidates, and understand possibilities and limitations of computer-assisted drug design in pharmaceutical chemistry. As a result, they are prepared for professional assessment of computer-assisted drug design studies in medicinal chemistry projects.
Content
The topics include molecular representations and similarity, ligand-based virtual screening (similarity search, QSAR, etc.), and structure-based virtual screening (docking, physics-based models).
Lecture notes
Script will be available.
Literature
Recommended textbooks: 1) G. Schneider, K.-H. Baringhaus (2008) "Molecular Design - Concepts and Applications", Wiley-VCH: Weinheim, New York. 2) H.-D. Höltje, W. Sippl, D. Rognan, G. Folkers (2008) "Molecular Modeling: Basic Principles and Applications", Wiley-VCH: Weinheim, New York. 3) G. Klebe (2009) "Wirkstoffdesign", Spektrum Akademischer Verlag: Heidelberg.
Performance assessment
Performance assessment information (valid until the course unit is held again)
Performance assessment as a semester course