QSAR study on angiotensin-converting enzyme inhibitor oligopeptides based on a novel set of sequence information descriptors.

A novel set of descriptors G-scale was derived from 457 physicochemical properties of the natural amino acids. The descriptors were then applied to study on quantitative structure-activity relationships (QSARs) of nine peptide datasets of angiotensin-converting enzyme inhibitor (ACE-inhibitor) oligopeptides (between dipeptides and decapeptides) by using partial least square (PLS) regression. The multiple correlation coefficients (R²) and leave one out cross validation values (Q²) of PLS models are better than or close to the results of references. The results show that the descriptors proposed here may be a useful structural expression method, and they may be hopefully used in biological activity study of ACE-inhibitor oligopeptides.