Application of Tree Structured Fingerprint to the Prediction of pKa of Pyridine Derivatives

Abstract

Abstract: For the prediction of pK_a of pyridine derivatives,the combinations of the parameters by using the method of tree structured fingerprint and the quantum-chemical parameters was performed. The results of the cross-correlation among the selected ten parameters showed that they possessed low correlations. And the results of the cross-validation method indicated that the multiple linear regression model was very steady. Furthermore,the pK_a values were estimated by using artificial neural networks.

Key words: Quantitative structure-property relationship, Tree structured fingerprint, Pyridine derivatives, pK_a value, Artificial neural networks

CLC Number:

O641

TrendMD:

QI Yu-Hua, ZHANG Qing-You, LUO Cao-Cao, WANG Jun, XU Lu. Application of Tree Structured Fingerprint to the Prediction of pK_a of Pyridine Derivatives[J]. Chem. J. Chinese Universities, 2004, 25(6): 1100.

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Application of Tree Structured Fingerprint to the Prediction of pK_a of Pyridine Derivatives

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