Peptide quantitative structure-activity relationships, a multivariate approach

The variation in amino acid sequence within sets of peptides is described by three principal properties, z1, z2, and z3, per varied amino acid position. These principal properties are derived from a principal components analysis of a matrix of 29 physicochemical variables for the 20 coded (in mRNA) amino acids. The scales z1, z2, and z3 are used to construct informative sets of analogues for exploring and developing quantitative structure-activity relationships (QSAR) of peptides. For the QSARs, the multivariate partial least squares (PLS) method is used. Multivariate QSARs are developed for four families of peptides, and it is shown how these QSARs can predict the activity of new peptide analogues.