Table 1.

The methods of drug–target interactions prediction.

Method	Description	Advantages	Disadvantages
Ligand-based	Based on the similarity of known ligands	Applicable when the structure of the receptor site is unknown	Not applicable when no ligands for a given protein exist
Structure-based	Based on binding of ligands to active sites of the target protein	Rich information on various target proteins	Not applicable to proteins whose 3D structures are unknown
Phenotype-based	Based on the desired biological phenotypic information	Applicable to the genome-scale computation	Possibly ignore valuable computation from other types of data sources