Course ObjectiveProviding theoretical background on computer-aided drug design and
virtual screening, and giving an overview of recent developments,
applications and trends.
Course ContentIntroduction 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
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 MethodsLectures, case study sessions, and self-study.
Method of AssessmentWritten (or oral) examination (60%) and case study (report: 20%,
presentation: 15%; participation in case study sessions: 5%)
LiteratureComputer- 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 AudiencemDDS-CMCT, mDDS-DD&S, mDDS-DDSA, mDDS-DDTF, mDDS-C-var, mDDS-E-var,
Recommended background knowledgeThe course Computational Design & Synthesis of Drugs is recommended.
|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|
prof. dr. I.J.P. de Esch
dr. D.P. Geerke
You need to register for this course yourself
Last-minute registration is available for this course.
This course is also available as: