The index of ideality of correlation improves the predictive potential of models of the antioxidant activity of tripeptides from frog skin (Litoria rubella)

Comput Biol Med. 2021 Apr 3;133:104370. doi: 10.1016/j.compbiomed.2021.104370. Online ahead of print.

ABSTRACT

It is usually held that good-quality models for the biological activity of peptides must take into account their 3D architecture and descriptors of quantum mechanics. However, the present study shows that it is possible to build up models without these complex calculations. The structure of tripeptides represented by sequences of one-symbol abbreviations of the corresponding amino acids serves to build up quantitative structure-activity relationships for the antioxidant activity of tripeptides from frog skin. The statistical quality of the best model for the validation set is n = 27, r² = 0.93, RMSE = 0.15.

PMID:33838612 | DOI:10.1016/j.compbiomed.2021.104370