scholarly journals QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS FOR GUANIDINOTHIAZOLECARBOXAMIDES USING THEORETICALLY CALCULATED MOLECULAR DESCRIPTORS

2002 ◽  
Vol 30 (3-4) ◽  
pp. 171
Author(s):  
Susil J. J. Silva ◽  
Kamala S. S. Jayasundera
Keyword(s):  
Molecular Descriptors ◽  
Quantitative Structure ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Quantitative Structure Activity Relationships

Quantitative Structure-Activity Analyses of Nitrobenzene Toxicity to Paramecium caudatum

2013 ◽  
Vol 295-298 ◽  
pp. 113-117
Author(s):  
Jing Bo Xu ◽  
Nan Jing
Keyword(s):  
Regression Analysis ◽  
Population Growth ◽  
Molecular Descriptors ◽  
Paramecium Caudatum ◽  
Quantitative Structure ◽  
Independent Variables ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Quantitative Structure Activity Relationships

In this study IGC50 (50% inhibitory growth concentration) values of 26 nitrobenzenes were determined for population growth endpoint of Paramecium caudatum. Quantitative structure activity relationships (QSARs) were developed using log of the inverse of the IGC50 (logIGC50-1) in mole liter as the dependent variable and 6 molecular descriptors (logP, 1XⅤ, I, 1Ka, ∑σ- and ELUMO) as the independent variables. Through multiplicate regression analysis, one best QSAR equation was obtained. The equation was used to estimate IGC50 for 7 analogues.

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