QSAR, Molecular Modelling and Computational Chemistry Research

research in pharmacy and biomolecular sciences


The biological activity of a compound is implicit in its physico-chemical structure. For approximately 150 years scientists have been investigating this phenomenon quantitatively. Quantitative Structure-Activity Relationships (QSARs) attempt to relate statistically the biological activity of a series of related, or otherwise, compounds to their physico-chemical structure. Once developed QSARs provide predictive models for biological activity, and may shed light on the mechanism of action.

To describe physico-chemical structure, descriptors are utilised that account for three aspects of the compounds, namely the hydrophobic, electronic and steric effects of the compound.

Hydrophobicity is often related to the ability of a compound to partition through a membrane. Steric effects relate to the ability to be able to pass through a membrane or to bind in a receptor site. Electronic effects may relate to reactivity or metabolism.

The researchers in QSAR at Liverpool John Moores University have, combined, many decades of experience in the application of QSAR to a variety of pharmacological and toxicological endpoints, as well as the prediction of physico-chemical properties.

Page last modified by Glenda Pennington on 30 March 2012.
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