Computational ADME Group
Computer-aided methods are key components of the drug discovery and development process. For example, computer-aided methods allow for chemical screening in silico to identify and prioritize the most interesting compounds for further analysis. This reduces the cost and time associated with the drug screening process. In addition, computer-aided methods can guide chemical synthesis by using 3D structural information of the target-binding site; or, by using quantitative structure-activity relationships (QSAR) models or quantitative structure-property relationships (QSPR) models to correlate descriptors of chemical compounds with affinities or pharmacokinetic properties. Finally, computer-aided techniques can be applied to areas outside of drug design including computational modeling of pharmaceutical nanotechnology and physicochemical modeling of drug transport and pharmacokinetics. At CDR, multiple groups are active in the area of computational drug discovery and pharmaceutical modeling:
The Computational ADME group currently focuses on four research areas:
- Molecular modeling of protein structure and receptor-ligand complexes, with special expertise in G protein-coupled receptors, monoamine transporters, and some key enzymes.
- Design and screening of compound libraries.
- Prediction of pharmacokinetic properties by using QSAR/QSPR modeling.
- Structural bioinformatics approaches for design of novel drug scaffolds in peptide mimetic chemistry.
The Computational Drug ADME Group actively participates in the Drug Discovery and Chemical Biology (DDCB) consortium within Biocenter Finland (BF), a national infrastructure for drug discovery and chemical biology research in Finland. As a member of BF, they provide contract services and expertise in virtual screening, molecular modeling, chemoinformatics, and in silico ADMET. For more information or to inquire about contract services in these areas, please contact This email address is being protected from spambots. You need JavaScript enabled to view it. .
Selected Publications:
- Predicting G-protein-coupled receptors families using different physiochemical properties and pseudo amino acid composition. Rehman Z.U., Mirza M.T., Khan A., and Xhaard H. Methods in Enzymology. 2013;522:61-79.
- High-throughput screening with a miniaturized radioligand competition assay identifies new modulators of human α2-adrenoceptors. Fallarero A., Pohjanoksa K., Wissel G., Parkkisenniemi-Kinnunen U.M., Xhaard H., Scheinin M., and Vuorela P. European Journal of Pharmaceutical Sciences. 2012. Dec 18;47(5):941-51
- Study of interaction between PEG carrier and three relevant drug molecules: piroxicam, paclitaxel, and hematoporphyrin. Li Y.C., Rissanen S., Stepniewski M., Cramariuc O., Róg T., Mirza S., Xhaard H., Wytrwal M., Kepczynski M., and Bunker A. Journal of Physical Chemistry B. 2012. Jun 21;116(24):7334-41.
- Impact of probe compound in MRP2 vesicular transport assays. Kidron H., Wissel G., Manevski N., Häkli M., Ketola R.A., Finel M., Yliperttula M., Xhaard H., and Urtti A. European Journal of Pharmaceutical Sciences. 2012. May 12;46(1-2):100-5.
Henri Xhaard, Ph.D., Group Leader
Dr. Xhaard has served as group leader group leader in the Centre for Drug Research (CDR) since 2008 where he leads the Computational Drug Discovery Group.
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