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

被引：56

作者：

Afantitis, Antreas

Melagraki, Georgia

Sarimveis, Haralambos ^{[1
]}

Koutentis, Panayiotis A.

Markopoulos, John

Igglessi-Markopoulou, Olga

机构：

[1] Natl Tech Univ Athens, Sch Chem Engn, Athens, Greece

[2] Univ Cyprus, Dept Chem, CY-1678 Nicosia, Cyprus

[3] Univ Athens, Dept Chem, Athens, Greece

来源：

MOLECULAR DIVERSITY | 2006年 / 10卷 / 03期

关键词：

anti-HIV; HEPT derivatives; stepwise regression; MLR; QSAR;

D O I：

10.1007/s11030-005-9012-2

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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-CV(2) = 0.8160; S-PRESS = 0.5680) proved to be very accurate both in training and predictive stages.

引用

页码：405 / 414

页数：10

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