Doel vak

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

Inhoud vak

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
validation.

- 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
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.

Onderwijsvorm

Lectures, case study sessions, and self-study.

Toetsvorm

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

Literatuur

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.

Doelgroep

mDDS-CMCT, mDDS-DD&S, mDDS-DDSA, mDDS-DDTF, mDDS-C-var, mDDS-E-var,
mDDS-M-var, mCh