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28935-01 - Lecture: Computer Modeling of Adverse Effects (1 CP)
| Semester | spring semester 2025 |
| Course frequency | Every spring sem. |
| Lecturers | Martin Smiesko (martin.smiesko@unibas.ch, Assessor) |
| Content | 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 |
| Learning objectives | 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. |
| Bibliography | 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) |
| Comments | Film and sound recordings during the course are strictly forbidden (recorders may be confiscated) |
| Weblink | Department of Pharmaceutical Sciences |
| Admission requirements | Completed Bachelor degree |
| Language of instruction | English |
| Use of digital media | No specific media used |
| Interval | Weekday | Time | Room |
|---|---|---|---|
| wöchentlich | Friday | 13.15-15.00 | Biozentrum, Computerraum Mango 02.081 |
Dates
| Date | Time | Room |
|---|---|---|
| Friday 21.02.2025 | 13.15-15.00 | Biozentrum, Computerraum Mango 02.081 |
| Friday 28.02.2025 | 13.15-15.00 | Biozentrum, Computerraum Mango 02.081 |
| Friday 07.03.2025 | 13.15-15.00 | Biozentrum, Computerraum Mango 02.081 |
| Friday 14.03.2025 | 13.15-15.00 | Fasnachstferien |
| Friday 21.03.2025 | 13.15-15.00 | Biozentrum, Computerraum Mango 02.081 |
| Friday 28.03.2025 | 13.15-15.00 | Biozentrum, Computerraum Mango 02.081 |
| Friday 04.04.2025 | 13.15-15.00 | Biozentrum, Computerraum Mango 02.081 |
| Friday 11.04.2025 | 13.15-15.00 | Biozentrum, Computerraum Mango 02.081 |
| Modules |
Electives Master Science in Pharmacy: Recommendations (Master's Studies: Science in Pharmacy) Module Specialisation: Medical Nanosciences (Master's Studies: Nanosciences) Module: General Skills and Experimental Tools (Master's Studies: Drug Sciences) |
| Assessment format | continuous assessment |
| Assessment details | 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 |
| Assessment registration/deregistration | Reg.: course registration, dereg: cancel course registration |
| Repeat examination | no repeat examination |
| Scale | 1-6 0,5 |
| Repeated registration | as often as necessary |
| Responsible faculty | Faculty of Science, studiendekanat-philnat@unibas.ch |
| Offered by | Departement Pharmazeutische Wissenschaften |