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Delivering the Added Dimension in Drug Discovery Services

Virtual Screening Services by Jubilant Biosys

Virtual screening at Jubilant Biosys encompasses use of multiple methods like 2D, 3D, structure-based and ligand-based approach for initial screening, followed by analyses of hits from each screening, consolidation, application of data-fusion techniques to ensure and enhance hit-enrichment. 

Virtual screening

Virtual screening of databases of drug-like compounds or target-class-focused libraries is a strategy to discover novel scaffold(s). Virtual screening is a powerful approach to find novel hits, using either structure-based approaches (protein structure or homology model with known/identified binding site) or ligand-based approaches (chemical structures of known modulators of the target).

Structure-based approaches encompasses

  • screening by docking the database of chemical structures into the known or identified binding site and selecting the hits by analyzing the top hits in terms of docking score, interactions & ligand internal strain
  • constructing a pharmacophore based on key interactions of known modulators with the residues in the binding site and then using it for virtual screening.

Ligand-based approaches will include

  • pharmacophore-based screening by constructing pharmacophore models using structures of known inhibitors and then screening the databases using these pharmacophore models,
  • using the shape
  • two-dimensional chemical structures of the known potent modulators to screen the databases.

The databases we routinely use for virtual screening are pre-filtered using various filters like REOS (Rapid Elimination Of Swill), PAINS (Pan-Assay INterfering compoundS), and physico-chemical properties to remove known toxicophores, potential promiscuous ligands, assay-interfering moieties and non-drug like compounds. Virtual screening can be employed to screen against known binding sites, protein-protein interaction sites or known or predicted allosteric sites.

For virtual screening in case of specific targets like kinases, since the interactions of inhibitors with the hinge is important, those interactions can be constrained during screening, so that all the hits will have appropriate moieties for these interactions. The final selected hits from virtual screening can be procured from commercial vendors and tested in biological assays.

virtual screening method

Jubilant Biosys provides a wide variety of specialized support for drug discovery services.
If you are looking for quality solutions incorporated with the best practices in the drug discovery domain, feel free to contact us.