535-0022-00L Computer-Assisted Drug Design
| Semester | Herbstsemester 2023 |
| Dozierende | S. Riniker, G. Landrum |
| Periodizität | jährlich wiederkehrende Veranstaltung |
| Lehrsprache | Englisch |
| Kurzbeschreibung | 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 | ||||||||||||||||||||||||
| Lernziel | 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. | ||||||||||||||||||||||||
| Inhalt | The topics include molecular representations and similarity, ligand-based virtual screening (similarity search, QSAR, etc.) and structure-based virtual screening (docking, physics-based models). | ||||||||||||||||||||||||
| Skript | Script will be available. | ||||||||||||||||||||||||
| Literatur | 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. | ||||||||||||||||||||||||
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