- 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.
- 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).
- 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.
- Further using virtual assay results wiki database will be generated.
- Final results and completion.