Study on the Quantitative Structure Chromatographic Retention Relationship of Drugs
The quantitative relationship(QSRR)model between the structure and the chromatographic re-tention of 110 drugs was established by the artificial neural network(ANN)and compared with the partial least squares regression(PLSR)model.The multiple correlation coefficient(R2)of the ANN model self-compatibility of 110 drugs was 0.9191.The multiple correlation coefficient(R2)of generalization ability was 0.9365.The multiple correlation coefficient(R2)of PLSR model was 0.8275,and the multiple correlation coefficient(R2)of generalization ability was 0.8514.The results showed that ANN model has better self-compatibility and gener-alization ability than PLSR model.In addition,when using the in-set and the out-of-set to test the model,the complex correlation coefficient(R2)of ANN model is 0.9105,which is better than PLSR model,and the preci-sion and accuracy of ANN prediction are higher.
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