Peptide QSARs Study by a Novel Structure Representation Strategy

摘要

The authors proposed a novel structure representation strategy __ ȁC;Interaction-DistanceȁD; theory to study the quantitative structure-activity relationships (QSARs) of peptide. The ȁC;Interaction-DistanceȁD; theory stated that: I. In a peptide chain, there exists interaction between any two amino acids; II. The value of interaction lies on not only the types the two amino acids, but also the distance between them; III. The structure of the peptide may be represented by TIV (total interaction value) value__ the sum of all of the interaction values in peptide. The merit of the strategy is that the structures of all peptides comprising of different numbers of amino acids may be represented by the TIV score. The strategy is helpful of studying the peptides QSARs conveniently. In the end, QSARs of several peptides were studied by the strategy.