Classification-based QSAR Models for the Pbkp_rediction of the Bioactivity of ACE-inhibitor Peptides

Abstract:

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 pbkp_redict this activity for other peptides obtained from functional foods. These types of peptides allow some foods to be considered nutraceuticals. Method: A database of 313 molecules of di−, tri− and tetrapeptides 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 algorithms-variable subset selection coupled with the kNN …

Año de publicación:

2018

Keywords:

Fuente:

google