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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.
Using virtual screening, we can help restrict the list of compounds to those that are most likely to have the desired therapeutic effect by screening the compounds based on certain characteristics such as bioactivity, solubility, and toxicity; while drastically cutting down the time and expense associated with the drug development process. Get in touch with our experts to find out how we can assist you.
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
Ligand-based approaches will include
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.