Prediction of Hydrophobic Partition Coefficients of Nucleosides and Nucleoside Bases by Artificial Neural Network

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (9): 1360.

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Prediction of Hydrophobic Partition Coefficients of Nucleosides and Nucleoside Bases by Artificial Neural Network

ZHANG Xing-Dong¹, Liu Qi-Tao¹, ZHANG Shi-Guo²

1. Department of Chemistry, Liaoning Universty, Shenyang, 10036;
2. Department of Chemistry, Binzhou Teacher Training College, Binzhou

Received:1994-09-29 Revised:1995-01-07 Online:1995-09-24 Published:1995-09-24

Abstract

Abstract: A back-propagation artificial neural network (ANN) was trained on the Gramer's parameters to predict the lgP (logarithm of "1-octanol to water" partition coefficients) of nucleosides and nucleoside bases. The prediction results show that the ANN method is betterthan other methods (BlgP, ClgP, AlgP) for this class of compounds.The effect of conformational flexibility or intramolecular hydrogen bonding on the lgPof nucleoside compounds is discussed.

Key words: ANN, Partition coefficients, Nucleoside, Nucleoside base

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ZHANG Xing-Dong, Liu Qi-Tao, ZHANG Shi-Guo. Prediction of Hydrophobic Partition Coefficients of Nucleosides and Nucleoside Bases by Artificial Neural Network[J]. Chem. J. Chinese Universities, 1995, 16(9): 1360.

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Prediction of Hydrophobic Partition Coefficients of Nucleosides and Nucleoside Bases by Artificial Neural Network

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