Virtual screening is a technique to identify novel hits (i.e., bioactive molecules) from large chemical libraries through computational means by applying knowledge about the protein target (structure-based Virtual screening) or known bioactive ligands. The ligand-based approaches utilize structure–activity data from a set of known actives to identify drug candidates for experimental evaluation. The ligand-based methods include approaches like similarity and substructure searching, QSAR, pharmacophore-based search, and 3D shape matching. Structure-based Virtual screening mainly employs the docking approach, where the 3D structure of the biological target protein or receptor is used to dock the candidate molecules and rank them based on their predicted binding affinity (docking score). These techniques, like pharmacophore and protein-ligand fingerprints, also can be used under structure-based VS. It is important to mention that based on the requirements of the researchers, one can use ligand- and structure-based approaches one by one, as a layered screening technique, or both approaches concurrently.