Molecular modeling makes impact !

The members of the group Computer-Assisted Drug Design (CADD) in the GRIB (IMIM/ UPF), Laura López, Cristian Obiol-Pardo and Jana Selent have competed very successfully in the organized international competition "GPCR Dock 2010" promoted by the group of Raymond C. Stevens (Scripps Research Institute of California).

The task of the GPCR Dock 2010 competition was to predict the structure of a transmembrane G protein coupled receptor (GPCR), the dopaminergic D3 receptor, in complex with an inhibitory molecule.

The experimental structure of the D3 receptor was solved using X-ray crystallography by the group in California. Before publishing their results, they open the possibility to different theoretical groups for predicting the 3D architecture of the inhibitory complex using modeling techniques.

The image shows the predicted structure (orange) of the inhibitory molecule inside the D3 receptor superimposed to the genuine structure (grey).

The theoretical results obtained by the three CADD members are very close to the experiment, confirming that molecular modeling is a sophisticated tool of research in drug design. The prize consists in including the results in a next joint publication of high impact.