The Computational Drug Discovery and Design Group (COMP3D)

Welcome to our website!


We focus on the development and application of innovative artificial intelligence approaches for the discovery and design of safe and efficacious pharmaceuticals, cosmetics and agrochemicals.


Our research group is part of the Christian Doppler Laboratory for Molecular Informatics in the Biosciences (CD-Lab MIB).


The core research topics of our team include


Several of the in silico tools developed in our research group are accessible via NERDD, a secure public web service.

Together with many on-site, domestic and international partners, we also run a large number of projects in which we employ ligand-based and structure-based in silico methods to identify, design and optimise small-molecule modulators of macromolecules that are particularly challenging to target.

We maintain large virtual compound collections of millions of small molecules (including also many natural products) that are readily purchasable or can be sourced by our partners. Using methods such as machine learning, docking, pharmacophore modeling and many others, we identify the most promising compounds in silico, acquire them, and submit them to one of our partner labs for experimental testing. It is always an exciting experience for us to receive testing results for our predicted molecules. These results are then fed back into the model development cycle.


Further information on our research activities can be found here: