Computational Chemical Biology

Group coordinators: Irene Kouskoumvekaki and Olivier Taboureau

The Computational Chemical Biology group at CBS focuses on the study of the interplay between small molecules and biological systems. The group holds expertise in molecular modeling, machine learning (QSAR, Neural Networks, Support Vector Machines), chemoinformatics and systems chemical biology.

A small molecule with biological activity (drug, phytochemical, enviromental chemical - or any xenobiotic compound in general) rarely acts on only one biological target but rather follows a complex interaction pattern with a number of proteins.This multi-targeting can be beneficial in drug discovery (polypharmacology), but it may also lead to disturbance of the metabolism, adverse effects or toxicity effects. Although many questions still remain, systems biology has already led to great advances in our understanding of the biology of complex diseases and drug targets.

Thus, the field has now reached a state that allows the integration of large-scale data across multiple levels of information (drug-protein interaction data, protein-protein interaction data, gene expression data, side effect data) that can provide a more holistic picture of the effect of a small molecule on the human body. Such efforts of "systems chemical biology" are gradually emerging with the aim to explain how small molecules modulate biological pathways and how they can be most effectively used for disease prevention and treatment.

Current research areas:

  • Nutritional systems biology
  • Prediction of side effects of drugs
  • Pharmacogenomics of psychoactive drugs
  • Effect of gut microbiome in human health

Read more at the CBS website at


Olivier Taboureau
Associate Professor
DTU Bioinformatics
+45 45 25 24 89
29 MARCH 2017