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535-0022-00L 1 Credits BSC , MSC D-HEST , D-CHAB

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Computer-Assisted Drug Design

Lecturers & Examiners: Prof. Dr. Sereina Riniker, Dr. Gregory Landrum

VVZ CR n/a

Last Updated: 2026-02-05 15:47:08

Abstract

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

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).

Resources

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.

Learning Materials (Links)

General Information

Language: English
Levels: BSC , MSC
Frequency: Yearly recurring

Examination

Type: graded semester performance

Written examination.

Course Components

Type	Title	Time & Place	Hours
lecture	Computer-Assisted Drug Design	Mon 07:45-09:30 (HCI D 8) 01.11 Date 08:45-09:30 (HCI G 7)	1 h weekly