Chemo-informatics and computational drug design

All code and course materials that are used in the course of Chemo-informatics and computational drug design at the Biochemistry department of the University of Antwerp can be found in this repository. The course is divided into five topics:

  1. Representing molecules in the computer
  2. Clustering and machine learning
  3. Molecular docking, virtual screening and pharmacophore searching
  4. Molecular mechanics and dynamics
  5. Artificial intelligence and virtual reality in computational drug design

All topics can be studied in any order, but there are some dependencies so it is recommended to follow the order as shown above.

It is advantage to have some basic knowledge of the Python programming language. For users that need a refresh, or for those that are not familiar with Python, we have prepared some basic refresher notes in the course material:

An interesting refresher is available on YouTube:

Finally, you can test your Python skills in these Google Colab environments:

Note: you first have to create a Google account before you can start using Google Colab. You can do this by going to Google Colab and create your account.


Then it is time to move to the first topic of this course:

Note: This course and accompanying course material has been developed with financial support of the European Union Recovery and Resilience Facility (RRF).