Research

The Computational Drug Discovery and Design Group­

We focus on the development and application of innovative computational approaches for the discovery and design of functional small molecules, including pharmaceuticals, cosmetics and agrochemicals. Many of the in silico tools developed in our research group are accessible via NERDD, a scaleable and secure public web service.

Core research topics of our team include the development of in silico methods and models for the prediction of:

• xenobiotic metabolism
• toxicity of xenobiotics
• macromolecular targets of small molecules (polypharmacology)
• interference of small molecules with biological assays
• 3D structures of small molecules (conformer ensembles)

Publications:

• ORCID 0000-0003-2667-5877
• u:cris