Category: T1 - COVID Specific Drug Discovery PS ID : DDT1-11

To design small molecules binding to glycan groups on the Spike protein on the surface of SARS-Cov2

To design small molecules that can target the glycan shield of SARS-CoV-2 using any methodology. The sugar molecules (glycans) should be correctly modelled as per latest MassSpec data. Molecules binding these sugar moieties can be identified from (a) virtual screening (b) Literature search of molecules binding different sugar moieties (c) machine learning/AI approaches from a data set of molecules that bind sugar moieties. The strength of the binding must be shown by estimating binding free energy on the glycosylated residue of choice. The top 100 or top 25% compounds from your list should be validated by providing a binding site and binding free energy from free energy calculations.

Login to Download Input Form