Proteochemometrics

Supported by the Russian Foundation for Basic Research grant no. 19-015-00374

1^st 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

2^nd 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

3^rd 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