A 4D-QSAR study on anti-HIV HEPT analogues

被引：39

作者：

Bak, A ^{[1
]}

Polanski, J ^{[1
]}

机构：

[1] Silesian Univ, Inst Chem, Dept Organ Chem, PL-40006 Katowice, Poland

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 2006年 / 14卷 / 01期

关键词：

4D QSAR; SOM-4D-QSAR; anti-HIV; reverse transcriptase;

D O I：

10.1016/j.bmc.2005.08.023

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：

We used the 4D-QSAR method coupled with the PLS analysis and uninformative variable elimination or its variants for the investigations of the antiviral activity of HEPT, a series of conformationally flexible molecules that bind HIV-1 reverse transcriptase. An analysis of several Hopfinger's and SOM-4D-QSAR models indicated that both methods yield comparable results. Generally, charge descriptors provide better modeling efficiency. We have shown that the method properly indicates the mode of interaction revealed by X-ray Studies. It also allows us to calculate highly predictive QSAR models. (c) 2005 Elsevier Ltd. All rights reserved.

引用

页码：273 / 279

页数：7

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