Potential virtual lead identification in the discovery of renin inhibitors: Application of ligand and structure-based pharmacophore modeling approaches

► Four-featured ligand-based pharmacophore model using most active renin inhibitors. ► Eight-featured structure-based pharmacophore model based on active site residues. ► Two important water molecules were also included during model generation. ► Hits with better potential were identified to be used in renin inhibitor design. ► Further optimization of the identified hits will improve their binding.