Category: T2 - General Drug Discovery, Including COVID PS ID : DDT2-11

Implement a framework to mine protein-ligand & protein-protein interaction networks for drug repurposing

Protein ligand interactions and protein-protein can be of many types depending on the type of protein and its role in physiology and disease. Such interactions and their commonality between ligands (drugs) can indicate similar bio/pharmacological activity for repurposing. The challenge is to mine protein-protein, protein-ligand (drug) interaction networks to compute similarity in terms of shared protein drug targets to assess repurposing potential. Success criteria is availability of a simple user interface to query this graph database for drugs of interest and their neighbours in terms of similarity of protein interactions with various cutoffs . A graphdb isn’t mandatory but highly encouraged unless other data structures can help with above queries. More advanced work can be done by weighing similarity by the confidence in ligand-protein interactions (Experimentally confirmed = highest confidence, predicted = lowest ), animal model in which it has been confirmed and type of interaction. Approach can be validated by searching ligands similar to Remdisivir, Falilavir, Ifenprodil, Brilacidin.

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