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

Semester Frühjahrsemester 2023
Angebotsmuster Jedes Frühjahrsem.
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, PanScreen, 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 on general aspects of toxicity and its prediction
Week 3 - Week 5: Computer Laboratory Section (practical work with the software for toxicity prediction)
Week 6 - 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 Department of Pharmaceutical Sciences


Teilnahmebedingungen Completed Bachelor degree
Unterrichtssprache Englisch
Einsatz digitaler Medien kein spezifischer Einsatz


Intervall Wochentag Zeit Raum
wöchentlich Freitag 13.15-15.00 Biozentrum, Computerraum Kiwi 02.067


Datum Zeit Raum
Freitag 24.02.2023 13.15-15.00 Uhr Biozentrum, Computerraum Kiwi 02.067
Freitag 03.03.2023 13.15-15.00 Uhr Fasnachstferien
Freitag 10.03.2023 13.15-15.00 Uhr Biozentrum, Computerraum Kiwi 02.067
Freitag 17.03.2023 13.15-15.00 Uhr Biozentrum, Computerraum Kiwi 02.067
Freitag 24.03.2023 13.15-15.00 Uhr Biozentrum, Computerraum Kiwi 02.067
Freitag 31.03.2023 13.15-15.00 Uhr Biozentrum, Computerraum Kiwi 02.067
Freitag 07.04.2023 13.15-15.00 Uhr Ostern
Freitag 14.04.2023 13.15-15.00 Uhr Biozentrum, Computerraum Kiwi 02.067
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 6 or 7
Electronic project report about evaluation of toxic potential of a selected group of compounds
An-/Abmeldung zur Leistungsüberprüfung Anm.: Belegen Lehrveranstaltung; Abm.: stornieren
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