VR models for the visualisation of active pharmaceutical ingredients
“How do I find and optimise an active ingredient? This is one of the most fundamental questions in drug development,” says Nicolas Werbeck, Professor at the Faculty of Medical and Life Sciences (MLS) on the Schwenningen Campus. The biochemist emphasizes that computer-aided methods are increasingly being used in drug design.
One possible aim is to improve the interaction of a potential active ingredient with its target molecule. In the medical context, target molecules are the biomolecules in the human body to which an active substance binds. Ideally, this changes the function of the target molecules in such a way that a therapeutic effect occurs, for example that cancer cells no longer divide as quickly.
What sounds so simple in theory is a fine art in laboratory reality. In order to sensitise students to this and make the challenges of drug design visible, Nicolas Werbeck has developed several virtual reality (VR) scenarios with students from the MLS and Digital Media (DM) faculties. Funding from the Fonds der Chemischen Industrie - FCI, which was awarded as part of the “Establishing aspects of digitalisation in chemical/chemical engineering education” programme, enabled Werbeck and his team to implement the concept. With expert advice from Professor Uwe Hahne (DM), Elia Knoll (Molecular and Technical Medicine, MLS) and Felix Pönitzsch (Computer Science in Media, DM) created a virtual environment in which complicated molecules become visible in three dimensions and can even be moved.
Students on the “Applied Biology” bachelor's programme have now been the first to test the VR scenarios. As part of a lecture dealing with aspects of chemoinformatics, among other things, they used VR glasses to investigate the mechanisms of action of classic active substances. The focus was on the cancer therapeutics imatinib and sotorasib as well as the novel drug class of PROTACs (proteolysis targeting chimeras) and their respective target molecules. “The VR scenarios allow students to see in a very vivid way how precisely active substances bind to their target molecule,” explains Nicolas Werbec. The 3D models also impressively illustrate the different mechanisms of action, almost close enough to touch.
The students were fascinated, and the experience with the VR glasses was very well received by everyone. “The ability to see the molecules in 3D is very helpful for understanding the complexity of the molecules and their scale. A program like this could also be a cool tool for other lectures,” says Karim Uda, 6th semester ANB student. “The feedback from the students shows that this change of perspective leaves a lasting impression and inspires enthusiasm for the topic − perhaps even in a later professional context,” says Nicolas Werbeck happily.