On Structural Parameterization and Molecular Modeling of Peptide Analogues by Molecular Electronegativity Edge Vector (VMEE): Estimation and Prediction for Biological Activity of Dipeptides

Based on the distance between atoms and the electro‐negativity of each atom, a new set of descriptors called the molecular electronegativity edge vector (VMEE) being applied to de scribe the molecular structure of peptide analogues, is proposed only from the primary structure of peptides. Here several quantitative structure activity relationship models are proposed on the biological activity of 58 angiotensin converting enzyme (ACE) inhibitors and of 47 bitter tasting dipeptides by multiple linear regression method. The results show that the novel molecular electronegativity edge vector (VMEE) has both excellent structural selectivity and good activity estimation. Besides, this novel molecular electronegative edge vector, be cause it is easy to calculate, will be useful in structure characterization and activity prediction of biological molecules.