Structural parameterization and QSAR of oligopeptides

A new set of descriptors called molecular electro - negativity edge vector (MEEV) were developed from the primary structures of peptides, in order to describe the peptide structure, based on the distance between atoms and the electro - negativity of each atom. Several models of quantitative structur e activity relationship are proposed for 58 dipeptides (angiotensin convert ing enzyme inhibitors) by the multiple linear regression method. In order t o explain the ability to characterize the molecular structure of polypeptid es, a model investigation was carried out on the QSAR of pentapeptides. The results showed that MEEV exhibited both excellent structural selectivity a nd good estimation of activity. MEEV is easy to use and generally applicabl e. There fore, it should be very useful in structural characterization and activity prediction of biological molecules.