Table 3.

Computational approaches for target identification

Method	Feature
Protein-Ligand Interaction Fingerprints	The lead compound is docked to the binding pocket of a protein in energetically favorable binding poses and the free energy of binding of each pose is scored.
Chemical similarity ensemble approach	Proteins are related to each other based on the set-wise chemical similarity of their ligands.
Quantitative structure activity relationship (QSAR)	The biological activity of the lead compound is correlated with its physiological and chemical properties using algorithms or an artificial neural network using molecular descriptors including molecular similarity matrices derived from similarity calculations of parameters such as shape.
Proteochemometrics modeling	Proteochemometrics serves as an extension of QSAR and models the bioactivity of multiple ligands against multiple related targets, providing predictions on the bioactivity of compounds on untested targets.
Molecular dynamics/Binding affinity calculations	Molecular docking and dynamics (MD) simulations are used to elucidate ligand-target interactions and evaluate binding energies.