The present work establishes a quantitative structure-property relationship (QSPR) between top¬ochemical features and odor threshold (OT) of aliphatic alcohols. A data set of 53 aliphatic alcohols was chosen for the analysis employing different chemometric techniques, among which, genetic function ap¬proximation with spline option (GFA-spline) showed the most acceptable results in terms of internal and external validation metric values. The extended topochemical atom (ETA) indices, developed by the pre¬sent authors’ group, were considered as descriptors for model development. Additionally, selected non-ETA descriptors were also tried for model development. It was observed that the models with ETA indi¬ces significantly surpass the predictiv...
Graduation date: 2003Sub-threshold effects were studied in binary and tertiary mixtures\ud comprisin...
The ACD/ChemSketch, MarvinSketch, and ChemOffice programmes were used to calculate several molecular...
In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descripto...
The present work establishes a quantitative structure-property relationship (QSPR) between top¬ochem...
Abstract. The present work establishes a quantitative structure-property relationship (QSPR) between...
International audienceWithin the huge variety of aroma compounds identified, there are some to which...
An integrated approach physicochemistry and structures property relationships has been carried out t...
Odor detection thresholds (ODTs) are used for assessing outdoor and indoor air quality. They are obt...
A quantitative structure-activity relationship (QSAR) study of odorants was performed taking an odor...
We have applied a quantitative structure–activity relationship (QSAR) approach to analyze the chemic...
We have applied a quantitative structure–activity relationship (QSAR) approach to analyze the chemic...
We have applied a quantitative structure-activity (QSAR) approach to analyse the chemical parameters...
In this paper we describe the application in QSPR/QSAR studies of a newgroup of molecular descriptor...
Recent studies by Abraham et al have shown that quantitative structure-activity relationship (QSAR) ...
The Density Functional Theory (DFT) with Becke’s three-parameter hybrid functional using the LYP cor...
Graduation date: 2003Sub-threshold effects were studied in binary and tertiary mixtures\ud comprisin...
The ACD/ChemSketch, MarvinSketch, and ChemOffice programmes were used to calculate several molecular...
In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descripto...
The present work establishes a quantitative structure-property relationship (QSPR) between top¬ochem...
Abstract. The present work establishes a quantitative structure-property relationship (QSPR) between...
International audienceWithin the huge variety of aroma compounds identified, there are some to which...
An integrated approach physicochemistry and structures property relationships has been carried out t...
Odor detection thresholds (ODTs) are used for assessing outdoor and indoor air quality. They are obt...
A quantitative structure-activity relationship (QSAR) study of odorants was performed taking an odor...
We have applied a quantitative structure–activity relationship (QSAR) approach to analyze the chemic...
We have applied a quantitative structure–activity relationship (QSAR) approach to analyze the chemic...
We have applied a quantitative structure-activity (QSAR) approach to analyse the chemical parameters...
In this paper we describe the application in QSPR/QSAR studies of a newgroup of molecular descriptor...
Recent studies by Abraham et al have shown that quantitative structure-activity relationship (QSAR) ...
The Density Functional Theory (DFT) with Becke’s three-parameter hybrid functional using the LYP cor...
Graduation date: 2003Sub-threshold effects were studied in binary and tertiary mixtures\ud comprisin...
The ACD/ChemSketch, MarvinSketch, and ChemOffice programmes were used to calculate several molecular...
In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descripto...