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一种使用多元线性回归分析预测抗HIV活性的新型简单定量构效关系模型。

A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis.

作者信息

Afantitis Antreas, Melagraki Georgia, Sarimveis Haralambos, Koutentis Panayiotis A, Markopoulos John, Igglessi-Markopoulou Olga

机构信息

School of Chemical Engineering, National Technical University of Athens, Athens, Greece.

出版信息

Mol Divers. 2006 Aug;10(3):405-14. doi: 10.1007/s11030-005-9012-2. Epub 2006 Aug 1.

DOI:10.1007/s11030-005-9012-2
PMID:16896545
Abstract

A quantitative-structure activity relationship was obtained by applying Multiple Linear Regression Analysis to a series of 80 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine (HEPT) derivatives with significant anti-HIV activity. For the selection of the best among 37 different descriptors, the Elimination Selection Stepwise Regression Method (ES-SWR) was utilized. The resulting QSAR model (R (2) (CV) = 0.8160; S (PRESS) = 0.5680) proved to be very accurate both in training and predictive stages.

摘要

通过对一系列80种具有显著抗HIV活性的1-[2-羟基乙氧基甲基]-6-(苯硫基)胸腺嘧啶(HEPT)衍生物应用多元线性回归分析，得到了定量构效关系。为了从37种不同的描述符中选择最佳的，采用了消除选择逐步回归法(ES-SWR)。所得的QSAR模型(R(2)(CV)=0.8160；S(PRESS)=0.5680)在训练和预测阶段均证明非常准确。

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