EDSAI_CADD_intro

Example notebooks for EDSAI course 24/25.

Andrea Volkamer

Content

• Molecular representations
• Machine learning

Notebooks

Lecture	Topic
22	Molecules basics
	Molecules and fingerprints
23	Similarity search
	Machine learning
24	MLP on fingerprints
24	GNN for molecules

How to start using this material

1. Click on one of the Topic links above
2. Accept potential warnings about the origin of the notebooks.
3. Follow the lesson by holding down the shift key and pressing "return"

Resources

• This document contains a list of useful resources for learning more about AI in drug discovery.
• TeachOpenCADD contains intractive material for learning more about computational drug discovery in general.
• AI in medicine holds useful informations for python beginners.