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Cheminformatics and Computer-Aided Drug Design
Last Updated: 2026-06-03 00:07:29
Abstract
The lecture series introduces methods and applications in cheminformatics and computer-aided drug design. The topics cover molecular representations (2D & 3D), fingerprints and similarity, basics of machine learning, ligand-based and structure-based virtual screening. Theoretical concepts and algorithms presented are illustrated by practical applications and case studies.Progr. language: Python
Objective
The students will learn how molecules can be represented in computers and how molecular similarity is calculated. They will learn the basics of machine learning and the concepts of ligand-based and structure-based virtual screening to identify potential drug candidates. They will learn to understand possibilities and limitations of cheminformatics and computer-aided drug design methods in pharmaceutical chemistry.
Content
The topics include molecular representations (2D and 3D), fingerprints and similarity, basics of machine learning, ligand-based virtual screening (similarity search, QSAR, etc.), and structure-based virtual screening (docking, physics-based methods). Programming language is Python.
Resources
Lecture Notes
Script will be available onwww.riniker.ethz.ch.
Literature
Recommended textbooks: 1) J. Gasteiger, T. Engel (2018), “Chemoinformatics : Basic Concepts and Methods”, Wiley-VCH. 2) N. Brown (2016), “In Silico Medicinal Chemistry: Computational Methods to Support Drug Design”, Royal Society of Chemistry. 3) A. Bender, R. Guha (2012), “Computational Approaches in Cheminformatics and Bioinformatics”, John Wiley & Sons. 4) G. Schneider, K.-H. Baringhaus (2008) "Molecular Design – Concepts and Applications", Wiley-VCH.
General Information
- Language
- English
- Levels
- BSC , DR , MSC
- Frequency
- Yearly recurring
Examination
- Type
- session examination
- Mode
- written 60 minutes
- Aids
- Keine Hilfsmittel.
Course Components
| Type | Title | Time & Place | Hours |
|---|---|---|---|
| lecture with exercise | Cheminformatics and Computer-Aided Drug Design | No time listed | 3 h weekly |
Offered In
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Electives (Students are free to choose from a range of D-CHAB chemistry courses appropriate to their level of study (please note admission requirements). In case of doubt, contact the student administration.)
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Electives (Students are free to choose from a range of D-CHAB chemistry courses appropriate to their level of study (please note admission requirements). In case of doubt, contact the student administration.)
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Doctorate Chemistry and Applied Biosciences (Further information at: )
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