Adsorption of anionic dyes from textile wastewater utilizing raw corncob
Toxic dyes are irrefutable effluent components of textile wastewater, so they have become a
major economic and health concern. With the purpose of efficient removal of textile dyes …
major economic and health concern. With the purpose of efficient removal of textile dyes …
Exploring biological efficacy of novel benzothiazole linked 2, 5-disubstituted-1, 3, 4-oxadiazole hybrids as efficient α-amylase inhibitors: Synthesis, characterization …
In an effort to explore a class of novel antidiabetic agents, we have made an effort to
synergize the α-amylase inhibitory potential of 1, 3-benzothiazole and 1, 3, 4-oxadiazole …
synergize the α-amylase inhibitory potential of 1, 3-benzothiazole and 1, 3, 4-oxadiazole …
CORAL: Development of a hybrid descriptor based QSTR model to predict the toxicity of dioxins and dioxin-like compounds with correlation intensity index and …
In the present study, ninety-five halogenated dioxins and related chemicals (dibenzo-p-
dioxins, dibenzofurans, biphenyls, and naphthalene) with endpoint pEC 50 were used to …
dioxins, dibenzofurans, biphenyls, and naphthalene) with endpoint pEC 50 were used to …
Monte Carlo based QSGFEAR: prediction of Gibb's free energy of activation at different temperatures using SMILES based descriptors
In the present manuscript, we have endeavored to construct quantitative structure Gibb's free
energy of activation relationship (QSGFEAR) models having general applicability and …
energy of activation relationship (QSGFEAR) models having general applicability and …
QSRR modelling for the investigation of gas chromatography retention indices of flavour and fragrance compounds on Carbowax 20 M glass capillary column with …
The goal of the present study was to use a quantitative structure-retention relationship
(QSRR) for the retention indices of 1179 flavour and fragrance organic compounds using the …
(QSRR) for the retention indices of 1179 flavour and fragrance organic compounds using the …
A hybrid descriptor based QSPR model to predict the thermal decomposition temperature of imidazolium ionic liquids using Monte Carlo approach
The thermal hazard, has become one of the basic characteristics of different Ionic Liquids
(ILs). The thermal decomposition of ionic liquids (ILs) is also an important aspect to evaluate …
(ILs). The thermal decomposition of ionic liquids (ILs) is also an important aspect to evaluate …
Correlation intensity index (CII) as a benchmark of predictive potential: Construction of quantitative structure activity relationship models for anti-influenza single …
P Kumar, A Kumar - Journal of Molecular Structure, 2021 - Elsevier
The influenza virus threat continues to be a major global health issue. Although
comprehensive studies concentrate on anti-influenza testing, however, the worldwide …
comprehensive studies concentrate on anti-influenza testing, however, the worldwide …
CORAL: Monte Carlo based global QSAR modelling of Bruton tyrosine kinase inhibitors using hybrid descriptors
Global QSAR modelling was performed to predict the pIC50 values of 233 diverse
heterocyclic compounds as BTK inhibitors with the Monte Carlo algorithm of CORAL …
heterocyclic compounds as BTK inhibitors with the Monte Carlo algorithm of CORAL …
Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation
Simplified molecular-input line-entry system (SMILES) notation and inbuilt Monte Carlo
algorithm of CORAL software were employed to construct generative and prediction QSPR …
algorithm of CORAL software were employed to construct generative and prediction QSPR …
A Monte Carlo method based QSPR model for prediction of reaction rate constants of hydrated electrons with organic contaminants
ABSTRACT The Monte Carlo algorithm was applied to formulate a robust quantitative
structure–property relationship (QSPR) model to compute the reactions rate constants of …
structure–property relationship (QSPR) model to compute the reactions rate constants of …