The lecture series provides an introduction to computer applications in medicinal chemistry. A focus is on molecular representations, property predictions, molecular similarity concepts, virtual screening techniques, and de novo drug design. All theoretical concepts and algorithms presented are illustrated by practical applications and case studies
The students will learn how computer simulation generates ideas for drug design and development, understand the theoretical principles of property prediction and computer-generated compound generation, 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.
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.
Voraussetzungen / Besonderes
Successful participation in this course is required for a research project ("Forschungspraktikum") in the CADD group.
Information zur Leistungskontrolle (gültig bis die Lerneinheit neu gelesen wird)