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 30 | Lecture slides |
| Oct 02 | Google Colab exercises |
| Date | Topic 2. Clustering and machine learning |
|---|---|
| Oct 17 | Lecture slides |
| Oct 27 | Google Colab exercises |
| Date | Topic 3. Pharmacophore searching, docking and virtual screening |
|---|---|
| Oct 29 | Lecture slides |
| Nov 03 | Schrodinger pharmacophore searching exercise |
| Nov 05 | Schrodinger docking exercise Schrodinger virtual screening exercise |
| Nov 13 | Own computational drug discovery project: brainstorm and application |
| Nov 17 | Own computational drug discovery project: application and results |
| Date | Topic 4. Force fields, molecular mechanics and dynamics |
|---|---|
| Dec 03 | Lecture slides |
| Dec 04 | Google Colab molecular dynamics exercise |
| Date | Topic 5. Artificial intelligence and VR in computational drug design |
|---|---|
| Dec 09 | Guest lecture (Computational drug design in drug discovery) - TBD |
| Dec 10 | ? |
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 09 (Computational drug design in drug discovery): each one has to submit at least one question!