This course takes one semester, and the five topics are covered over a total of 14 classes. The actual planning of these classes is provided in this overview:
Date | Topic 1: Representing molecules in the computer |
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Oct 25 | Lecture slides |
Nov 06 | Google Colab exercises |
Date | Topic 2. Clustering and machine learning |
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Nov 06 | Lecture slides |
Nov 10 | Google Colab exercises |
Date | Topic 3. Pharmacophore searching, docking and virtual screening |
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Nov 13 | Lecture slides |
Nov 13 | Schrodinger pharmacophore searching exercise |
Nov 21 | Schrodinger docking exercise Schrodinger virtual screening exercise |
Nov 29 | Own computational drug discovery project: brainstorm and application |
Dec 04 | Own computational drug discovery project: application and results |
Date | Topic 4. Force fields, molecular mechanics and dynamics |
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Dec 06 | Lecture slides |
Dec 06 | Google Colab molecular dynamics exercise |
Date | Topic 5. Artificial intelligence and VR in computational drug design |
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Dec 13 | Guest lecture |
Dec 15 | Virtual reality exercise |
Things to do:
- Setup of a Google Colab account: https://colab.research.google.com/
- Activation of your Schrodinger account: see Blackboard