Workflow

  1. Literature mining for ligands against the identified drug targets.targets. Literature mining was done by studying various research  papers published and are available at literature databases such as PubMed, PMC.
  2. In silico structure modelling of target protein. The targets protein structures which need to be in 3D crystallographic or NMR were searched on primary protein databases (eg: PDB) and the if not available then they were modeled using in silico structure modelling (eg: Modeller).
  3. Carrying out Virtual Assay (i.e Molecular Docking).Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate docking. This virtual assay was carried out using AutoDock tool.
  4. Further using virtual assay results wiki database will be generated.
  5. Final results and completion.
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