Prediction of the power rotation of the amino acid based on the quantitative structure-property relationship method

The quantitive structure-property relationship (QSPR) method was developed to predict the power rotation of the amino acid. In order to ensure the reliability of this model, the leave-one-out (LOO ) cross validation was used to test the model. Molecular descriptors calculated from the structure alone were used to represent molecular structures. The heuristic method was utilized to select the descriptors and then construct the multi-linear regression model, leading to a good correlation coefficient (R²) of 0. 918. In order to build more reliability model, the descriptor of molecular chirality was introduced. Then a new multi-linear regression model was constructed. The correlation coefficient (R²) of this model was 0. 970. This paper provides an easy, effective and highly accurate method for predicting the power rotation of the amino acid. It can be used to predict the power rotation of other chemicals with chirality.