Fragment-based de novo design of exemplar inhibitor against SARS-CoV-2 spike glycoprotein

De novo fragment-based design of exemplar inhibitors against the spike proteins is to be performed by screening fragment libraries by developing novel methodology. The fragments are to be retrieved from the fragment libraries provided in the guidelines. The resulting fragments should be screened by docking (could be flexible too) to the ligand-binding pocket of the spike proteins and should be benchmarked against standardised docking scores mentioned in the guidelines. The structure of the SARS-CoV-2 spike glycoprotein to be retrieved from PDB. The ligand could be designed by combining fragments based on the structural attributes at the ligand-binding site of the spike protein and redock. The ligands are designed so that they satisfy the bioavailability and should be readily available or feasible in synthesis. Submit at least top 25% (max. 100) or top 100 hits fulfilling the listed parameters as per the guidelines along with the details of the novel methodology used for screening fragments.

Login to Download Input Form