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46377-01 - Lecture: Molecular Modeling in Drug Design (2 CP)
| Semester | fall semester 2025 |
| Course frequency | Every fall sem. |
| Lecturers | Markus A. Lill (markus.lill@unibas.ch, Assessor) |
| Content | This course consists of three different elements: - Lectures (pre-recorded) - Theoretical problem solving - Practical computer labs The course is provided in a flipped-classroom style. Lectures are pre-recorded. Students are requested to understand lectures before entering the classroom. Short quizzes will be taken at the beginning of the “Theoretical problem solving” sessions. In those sessions problems will also be solved in small groups and selected problems have to be submitted for grades. Practical computer labs will intensify the understanding of the material. Topics covered by the lectures: - Virtual screening - Molecular docking and scoring - Molecular dynamics simulations - Free energy calculations - Descriptors, Fingerprints, QSAR - Library design - Neural networks and deep learning |
| Learning objectives | Advanced overview of computational and modeling methods in drug design. In-depth understanding of the state-of-the-art techniques employed in the modern rational drug design, including their strenghts and weaknesses. Solving theoretical and practical problems in computational drug design. |
| Bibliography | Citations for further reading will be provided throughout the course. |
| Comments | Film and sound recordings during the course are strictly forbidden (recorders may be confiscated |
| Weblink | Department of Pharmaceutical Sciences |
| Admission requirements | Successfully completed lecture series 12205-01 "Einführung ins Molecular Modeling". Basic experience with molecular modeling software required. Completed Bachelor degree. |
| Language of instruction | German |
| Use of digital media | No specific media used |
| Interval | Weekday | Time | Room |
|---|---|---|---|
| wöchentlich | Thursday | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
Dates
| Date | Time | Room |
|---|---|---|
| Thursday 18.09.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 25.09.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 02.10.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 09.10.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 16.10.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 23.10.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 30.10.2025 | 08.15-10.00 | no lecture, exam week |
| Thursday 06.11.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 13.11.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 20.11.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 27.11.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 04.12.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 11.12.2025 | 08.15-10.00 | Pharmazentrum, Computerraum Cherry |
| Thursday 18.12.2025 | 08.15-10.00 | no lecture, exam week |
| Thursday 15.01.2026 | 08.45-09.45 | Pharmazentrum, Hörsaal 1 |
| Modules |
Electives Master Science in Pharmacy: Recommendations (Master's Studies: 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 | 6 Quizzes + Problems to be solved in class or at home |
| 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 |