Log in   

Login to your account

Computational ADME

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:

ALL PUBLICATIONS

Henri Xhaard, Ph.D., Group Leader

Henri Xhaard received his Ph.D. in Biochemistry in 2006 (Åbo Akademi University, Finland). Since 2008, he has served as group leader in the CDR where he leads the Computational ADME Group. He has authored numerous research articles and actively participates in training and education. His main interests are computational drug discovery, molecular modeling, sequence-structure-function relationships in proteins, and membrane proteins (especially G protein-coupled receptors and transporters).

Read More

 

Login to post comments