I have screened more than 50 compounds from a chemical library containing 5 lakh molecules to test its selectivity for specific oncogenic G-quadruplex DNA structures. The in silico study reveals similar or very close values of the docking scores and binding energies. Therefore, I was looking for an inexpensive in vitro binding assay to further screen the molecules based on their target selectivity.
I would try different docking softwares/scoring methods while looking for an assay.
I found this highly informative review of G-quadruplexes that includes a discussion of several methods:
http://www.al-nasir.com/articles/pharmacy_chemistry/G-Quadruplex.shtml
Dear Pallabi,
A quick and relatively inexpensive method of testing all the compounds in a high throughput manner would be FRET-melting experiments. Please see the following paper:
Article Assessment of selectivity of G-quadruplex ligands via an opt...
I hope this helps.
Josué
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