IDENTIFICATION OF NEW HIV-1 PROTEASE INHIBITORS BY MULTIPLE LINEAR REGRESSION (MLR) AND PHYSICO-CHEMICAL DESCRIPTORS

被引：0

作者：

Nandan, Kumar ^{[1
]}

Ahmad, Md. Belal ^{[1
]}

Ranjan, Kumar ^{[3
]}

Sah, Baidyanath ^{[2
]}

机构：

[1] TM Bhagalpur Univ, TNB Coll, Dept Chem, Bhagalpur 812007, Bihar, India

[2] TM Bhagalpur Univ, TNB Coll, Dept Math, Bhagalpur 812007, Bihar, India

[3] Barkatullah Univ, Dept Chem, Bhopal, Madhya Pradesh, India

来源：

INTERNATIONAL JOURNAL OF PHARMACEUTICAL SCIENCES AND RESEARCH | 2013年 / 4卷 / 10期

关键词：

QSAR; MFA; HIV-1; activity; MLR; QSPR;

D O I：

10.13040/IJPSR.0975-8232.4(10).3971-75

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

In the present work in mathematical modeling, quantitative structure activity relationship (QSAR) studies were performed on some 5, 6-dihydro-2-pyrones derivatives using statistical work. Using only 4 topological and physico-chemical molecular descriptors, we have achieved 84.81% correct classification of the compounds with and without its activity. A heurisimatedtic algorithm selects the best multiple linear regression(MLR) equation showed the correlation between the observed values and the estimated values of activity is very good(R=0.9209, R-2 =O.8481, PRESS=0.7312, R-cv(2)= 0.8210, S-PRESS = 0.2074). The results are discussed in the light of the main factors that influence the inhibitory activity of the HIV-1 protease.

引用

页码：3971 / 3975

页数：5

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