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28935-01 - Vorlesung: Computer Modeling of Adverse Effects 1 KP

Semester Herbstsemester 2021
Angebotsmuster Jedes Herbstsemester
Dozierende Martin Smiesko (martin.smiesko@unibas.ch, BeurteilerIn)
Inhalt With the pre-clinical toxicity being still the most prominent reason for drug attrition (doi:10.1038/nrd4609), this series of lectures and practical work focuses on our current possibilities to evaluate the toxic potential of a chemical compound (lead compound/drug candidate) using available in silico methods.
Theoretical sessions elucidate standard concepts in modeling of various toxic phenomena (e.g. reactive toxicity, metabolites, physico-chemical aspects of toxicity) at the atomic level.
Practical sessions are then focused on:
• Computer simulation of molecular processes (ligand binding to off-targets, xenobiotic metabolism)
• QSAR technologies for predicting toxicity endpoints
• computational software: VirtualToxLab, Bioactivity Predictor, ToxTree, Lazar, QikProp etc.
• Mechanistic interpretation of the predicted molecular triggering events and affected pathways
• Endocrine (nuclear receptors) and metabolic (cytochromes P450) disruption; interference with the hERG ion channel

Week 1 + Week 2: Lectures (general aspects of toxicity and its prediction)
Week 3 - Week 6: Computer Laboratory Section (practical work with the software for toxicity prediction)
Week 7: Student's project work presentations
Lernziele Understanding the basic as well as advanced concepts of molecular simulation associated with toxicity endpoints.
Use of the available software to estimate the toxic potential of drugs and environmental chemicals.
Mechanistic interpretation of the results at the molecular level.
Knowing strenghts and weaknesses of the computer predictions, applicability domain.
Literatur Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals (Sean Ekin, Editor), Wiley 2007 (ISBN: 978-0-470-04962-4)
Computational toxicology, friend or foe? (Nigel Greene, William Pennie) Toxicol. Res., 2015, 4, 1159-1172 (DOI: 10.1039/C5TX00055F)
Bemerkungen Film and sound recordings during the course are strictly forbidden (recorders may be confiscated)
Weblink http://www.modeling.unibas.ch


Teilnahmebedingungen Completed Bachelor degree
Unterrichtssprache Englisch
Einsatz digitaler Medien Online-Angebot obligatorisch


Intervall wöchentlich
Datum 23.09.2021 – 04.11.2021
Zeit Donnerstag, 13.15-15.00 Pharmazentrum, Computerraum Cherry Mac

lecture break in week 7 and 14: examination weeks

Datum Zeit Raum
Donnerstag 23.09.2021 13.15-15.00 Uhr Pharmazentrum, Computerraum Cherry Mac
Donnerstag 30.09.2021 13.15-15.00 Uhr Pharmazentrum, Computerraum Cherry Mac
Donnerstag 07.10.2021 13.15-15.00 Uhr Pharmazentrum, Computerraum Cherry Mac
Donnerstag 14.10.2021 13.15-15.00 Uhr Pharmazentrum, Computerraum Cherry Mac
Donnerstag 21.10.2021 13.15-15.00 Uhr Pharmazentrum, Computerraum Cherry Mac
Donnerstag 28.10.2021 13.15-15.00 Uhr Pharmazentrum, Computerraum Cherry Mac
Donnerstag 04.11.2021 13.15-15.00 Uhr Pharmazentrum, Hörsaal 2
Module Modul: General Skills and Experimental Tools (Masterstudium: Drug Sciences)
Modul: Vertiefung Medizinische Nanowissenschaften (Masterstudium: Nanowissenschaften)
Wahlbereich Master Pharmazie: Empfehlungen (Masterstudium: Pharmazie)
Leistungsüberprüfung Lehrveranst.-begleitend
Hinweise zur Leistungsüberprüfung Active participation in the course
Short project presentation at Week 7
Electronic project report about evaluation of toxic potential of a selected group of compounds
An-/Abmeldung zur Leistungsüberprüfung An-/Abmelden: Belegen resp. Stornieren der Belegung via MOnA
Wiederholungsprüfung keine Wiederholungsprüfung
Skala 1-6 0,5
Wiederholtes Belegen beliebig wiederholbar
Zuständige Fakultät Philosophisch-Naturwissenschaftliche Fakultät, studiendekanat-philnat@unibas.ch
Anbietende Organisationseinheit Departement Pharmazeutische Wissenschaften