Background: Local classification models were used to establish Quantitative Structure−
Activity Relationships (QSARs) of bioactive di−, tri− and tetrapeptides, with their capacity to
inhibit Angiotensin Converting Enzyme (ACE). These discrete models can thus predict this activity
for other peptides obtained from functional foods. These types of peptides allow some foods to be
Method: A database of 313 molecules of di, tri− and tetra−peptides was investigated and antihypertensive
activities of peptides, expressed as log (1/IC50), were separated into two qualitative classes:
low activity (inactive) was associated with experimental values under the 66th percentile and active
peptides with values above this threshold. Chemicals were divided into a training set, including 70%
of the peptides, and a test set for external validation. Genetic algorithm variable subset selection coupled
with the kNN and N3 local classifiers were applied to select the best subset of molecular descriptors
from a pool of 953 Dragon descriptors. Both models were validated on the test peptides.
Results: The N3 model turned out to be superior to the kNN model when the classification focused on
identifying the most active peptides.
Keywords: bioactive peptides, ACE, QSAR, kNN, N3, Dragon descriptors
Rights & PermissionsPrintExport