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
in computer-aided drug design approaches and wil learn how in silico
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,
|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
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