Table 1.

Comparison of the virtual screening methods (modified based on [5]).

VS Method	Input Data	Computation Demand	Hit Diversity/Novelty
3D Docking	Protein crystal structure (preferably with bound ligand)	↑↑	↑↑
Pharmacophore modelling	Several known ligands or protein crystal structure with bound ligand	↑	↑↑
2D/3D Ligand-based similarity search	One or several known ligands	↓	↑