1st scenario
presents the common SAR task when the program predicts protein targets for the query ligand by comparing with chemical structures of compounds with known target spectra.
Ligand-based prediction
2nd scenario
searches the small molecule ligands for the test protein by comparing the amino acid sequences with known ligands. Ligands’ structures are not considered.
Sequence-based prediction
3rd scenario
is applied in the absence of the information on interaction spectra of both the target and ligand. The predictive algorithm requires the protein sequence and ligand structure.
Proteochemometrics