UNIVERSITY OF MALTA
RESEARCH SEMINARS
Abstract form
Title: Establishing correlation tools between in vitro and in silico studies
for ligand receptor affinity using oestrogen and androgen receptors as
case studies
Presenter: Ms Claire Shoemake
Contact address: Department of Pharmacy, University of Malta, Msida MSD 06
Tel: (+356)2340 2898
Fax: (+356)21 340427
Email: cporteli@waldonet.net.mt
Presentation date: 20 March 2006
Abstract
Laboratory assays for the establishment of the affinity between ligands and their cognate
protein receptors is both laborious and time consumptive. In silico small module modelling
offers a valid alternative that significantly reduces both the time, and the manpower required
to perform such analyses. Furthermore, the establishment of tools that effectively predict the
ligand binding affinity of small molecules that are as yet unsynthesised, or for which binding
to specific receptor proteins has not yet been monitored, helps in the rational selection of
whether or not to study a specific small molecule, or small molecule series further, in
specific contexts. They also aid the identification of environmental pollutants that have the
ability to bind and interfere with normal protein function. This discussion describes a
methodology for the estimation of ligand binding affinity in silico, and the attempt to
establish predictive tools for estimating the ligand binding affinities of small moleculessteroidal and non-steroidal, to oestrogen and androgen receptors. Considerations such as the
orientation of non steroidal ligands in the receptor active site are discussed as is the effect of
minimisation of such systems on the predictive ability of the designed tools.