QSPR/QSAR: State-of-art, weirdness, the future
AA Toropov, AP Toropova - Molecules, 2020 - mdpi.com
Ability of quantitative structure–property/activity relationships (QSPRs/QSARs) to serve for
epistemological processes in natural sciences is discussed. Some weirdness of …
epistemological processes in natural sciences is discussed. Some weirdness of …
The application of the combination of Monte Carlo optimization method based QSAR modeling and molecular docking in drug design and development
M Zivkovic, M Zlatanovic, N Zlatanovic… - Mini Reviews in …, 2020 - ingentaconnect.com
In recent years, one of the promising approaches in the QSAR modeling Monte Carlo
optimization approach as conformation independent method, has emerged. Monte Carlo …
optimization approach as conformation independent method, has emerged. Monte Carlo …
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 …
Quantitative structure activity relationship studies of novel hydrazone derivatives as α-amylase inhibitors with index of ideality of correlation
The present manuscript describes the synthesis, α-amylase inhibition, in silico studies and in-
depth quantitative structure–activity relationship (QSAR) of a library of aroyl hydrazones …
depth quantitative structure–activity relationship (QSAR) of a library of aroyl hydrazones …
CORAL: QSAR models of CB1 cannabinoid receptor inhibitors based on local and global SMILES attributes with the index of ideality of correlation and the correlation …
Obesity has acquired notable attention due to its high occurrence and link with grievous
health problems such as hypertension, diabetes and heart disease. It has been reported that …
health problems such as hypertension, diabetes and heart disease. It has been reported that …
The Monte Carlo approach to model and predict the melting point of imidazolium ionic liquids using hybrid optimal descriptors
Ionic liquids (ILs) have captured intensive attention owing to their unique properties such as
high thermal stability, negligible vapour pressure, high dissolution capacity and high ionic …
high thermal stability, negligible vapour pressure, high dissolution capacity and high ionic …
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 …
Quantitative structure–toxicity relationship models for predication of toxicity of ionic liquids toward leukemia rat cell line IPC-81 based on index of ideality of correlation
The application of ionic liquids (ILs) as green solvents has attracted the attention of the
scientific community. However, ILs may play the role of toxins. Even though ionic liquids may …
scientific community. However, ILs may play the role of toxins. Even though ionic liquids may …
Correlation intensity index (CII) as a benchmark of predictive potential: Construction of quantitative structure activity relationship models for anti-influenza single …
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 …