Quantitative Structure–Activity Relationship Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES
Alla P. Toropova,
Andrey A. Toropov,
Alessandra Roncaglioni,
Emilio Benfenati
Affiliations
Alla P. Toropova
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
Andrey A. Toropov
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
Alessandra Roncaglioni
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
Emilio Benfenati
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
The inhibitory activity of peptides on angiotensin-converting enzyme (ACE) is a measure of their antihypertensive potential. Quantitative structure–activity relationship (QSAR) models obtained based on the analysis of sequences of amino acids are suggested. The average determination coefficient for the active training sets is 0.36 ± 0.07. The average determination coefficient for validation sets is 0.79 ± 0.02. The paradoxical situation is caused by applying the vector of ideality of correlation, which improves the statistical quality of a model for the calibration and validation sets but is detrimental to the statistical quality of models for the training sets.
