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 |
|---|---|
| Sep 24 | Lecture slides |
| Oct 02 | Google Colab exercises |
| Date | Topic 2. Clustering and machine learning |
|---|---|
| Oct 04 | Lecture slides |
| Oct 04 | Google Colab exercises |
| Date | Topic 3. Pharmacophore searching, docking and virtual screening |
|---|---|
| Oct 24 | Lecture slides |
| Oct 30 | Schrodinger pharmacophore searching exercise |
| Nov 06 | Schrodinger docking exercise Schrodinger virtual screening exercise |
| Nov 12 | Own computational drug discovery project: brainstorm and application |
| Nov 20 | Own computational drug discovery project: application and results |
| Date | Topic 4. Force fields, molecular mechanics and dynamics |
|---|---|
| Nov 22 | Lecture slides |
| Dec 04 | Google Colab molecular dynamics exercise |
| Date | Topic 5. Artificial intelligence and VR in computational drug design |
|---|---|
| Dec 11 | Guest lecture |
| Dec 12 | Virtual reality exercise |
Things to do:
- Setup of a Google Colab account: https://colab.research.google.com/
- Activation of your Schrodinger account: see Blackboard
- Prepare question for guest lecture on Dec 11 (AI in drug discovery): each one has to submit at least one question!