Computer-Aided Drug Design and Virtual Screening


Course Objective

Providing theoretical background on computer-aided drug design and
virtual screening, and giving an overview of recent developments,
applications and trends.

Course Content

Introduction into most important concepts of computer-aided drug
discovery and design.

- Protein homology modeling: sequence alignment methods,
modeling constraints, protein-ligand interaction model refinement and

- Chemoinformatics and chemogenomics and their application in drug and
drug target identification: annotated ligand and protein databases,
similarity searches, molecular fingerprints, machine learning, QSAR,
focused library design, molecular field analysis, sequence- and
structure-based comparison of binding sites.

- Structure-based virtual screening and design: molecular alignment,
pharmacophore modeling, molecular docking and scoring,
post-processing filters, protein-ligand interaction fingerprints, de
novo design.

Students will learn to recognize the strengths and challenges of
different computer-aided drug design approaches and wil learn how in
methods can be complemented with experimental studies in concrete
ligand discovery and design projects.

Teaching Methods

Lectures, case study sessions, and self-study.

Method of Assessment

Written (or oral) examination (60%) and case study (report: 20%,
presentation: 15%; participation in case study sessions: 5%)


Computer- Assisted Drug Design (Mason (Ed.) (references to relevant
paragraphs fromt Mason will be included in lecture handouts and will be
available as "E-book" via UBVU).

Background information: Chapters from Leach, A.R., Molecular Modelling:
Principles and Applications. (ISBN 0-582-38210-6).

Literature that will be made available via Canvas.

Target Audience

mDDS-M-var, mCh

Recommended background knowledge

The course Computational Design & Synthesis of Drugs is recommended.

General Information

Course Code X_432673
Credits 6 EC
Period P2
Course Level 400
Language of Tuition English
Faculty Faculty of Science
Course Coordinator prof. dr. I.J.P. de Esch
Examiner prof. dr. I.J.P. de Esch
Teaching Staff prof. dr. I.J.P. de Esch
dr. D.P. Geerke

Practical Information

You need to register for this course yourself

Last-minute registration is available for this course.

Teaching Methods Lecture
Target audiences

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