Quantitative relationships between structure and physicochemical properties of natural amino acids using topological and quantum-chemical molecular descriptors

Nineteen physicochemical properties of natural amino acids are correlated by combination of a large number of molecular descriptors considering simple connectivity of atoms, their topological orientations in two dimensions and quantum-chemical molecular descriptors describing interactions among them. All the molecular descriptors are amalgamated to generate the principal components, which are developed from the contribution of each parameter to different extents. To obtain a significant correlation and, thereby an optimized regression model for prediction of the physicochemical parameters, successive exclusion of variable technique has been applied successfully. The physicochemical parameters, not reported for any amino acid earlier, are predicted by using these models.