Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling

he department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling (FABI) is part of the Pharmaceutical Institute of the Faculty of Medicine and Pharmacy of the Vrije Universiteit Brussel. It is located in building G, ground floor of the Brussels Health Campus (campus Jette (see location)) of the university.

The main research topics are situated in separation science, chemometrics and molecular modelling.
Chemometrics is defined as the chemical discipline that uses mathematics, statistics and formal logic to design or select optimal experimental procedures; to provide maximum relevant chemical information by analyzing chemical data and to obtain knowledge about chemical systems.
In Separation Science the main research goal is the evaluation of "the rational use of new developments in separation techniques". The separation techniques considered are liquid chromatography (LC - UPLC), capillary electrophoresis (CE), capillary electrochromatography (CEC) and supercritical fluid chromatography (SFC). Research is performed on chiral separation by means of all above mentioned techniques. Further, chromatographic fingerprint development for herbal extracts and their applications are studied, as well as drug impurity profiling by means of HPLC and SFC. The fingerprint applications can be considered for different purposes, such as identification and QC, similarity analysis, classification and calibration purposes. Their application usually requires the use of multivariate data analysis techniques
The data analysis aspects of the research are mainly conducted on separation science data. They comprise, for instance, the use of experimental designs to optimize separations, and multivariate similarity analyses, unsupervised and supervised discrimination/classification approaches and calibration aspects on fingerprint data. Additionally, chemometric techniques are used to evaluate the (dis)similarity of different chiral separation systems as well as in the comparison of SFC systems and columns.
Molecular modelling, or more specifically molecular computer simulations, can be regarded the “ultimate microscope” in the sense that solution-phase chemical phenomena can be studied at length- and timescales that are experimentally inaccessible, and in a native-like environment consisting of thousands of solvent molecules. We employ a wide variety of techniques, ranging from very empirical similarity searches and molecular docking over free energy perturbations to quantum chemistry, in order to advance 3 lines of study: (1) computer-aided design of drug-like molecules targeting the Glucocorticoid Receptor and the Cystine/Glutamate Antiporter System Xc-, (2) understanding the mechanism of chiral separations (see above) in terms of intermolecular interactions and predicting differences in retention, and (3) the computational study of partially rigidified peptides and organic mimetics of secondary structure elements in proteins.

The department is also part of an alliance research group with the University of Ghent, more specifically with the PAT (Process Analytical Technologies) research group of T. De Beer. It is called PAT-Chemometrics and the VUB group is mainly involved in the data analysis aspects of the joint research.