Computational Chemical and Structural Biology
Virtual ligand-based screening of mGluR5 related neurological diseases
Recent studies provide strong support for the hypothesis that activators of metabotropic Glutamate Receptor 5 (mGluR5) may provide a novel approach that could be useful in treatment of schizophrenia, fragile-X syndrome, and other cognitive disorders. Unfortunately, it has been extremely difficult to develop highly selective modulators of mGluR5 that have suitable properties for use as drugs.
The glutamate binding site is highly conserved across mGluR subtypes, making it difficult to develop highly selective glutamate-site ligands. Selective allosteric potentiators of mGluR5 could provide an exciting advance in demonstrating the potential of this approach for developing novel therapeutic agents that increase activity of mGluR5.
Ligand-based virtual screening is a successful computational technique that can aid the discovery of novel mGluR5 potentiators. Using quantitative structure-activity relationship (QSAR) allows for screening of large small molecule databases results in a theoretical enriched compound library for potential biological active compounds of a specific target, like mGluR5.
The aim of this project is to employ QSAR models in silico to virtual screen for mGluR5 modulators.