QSPR/QSAR: State-of-art, weirdness, the future
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 …
QSAR as a random event: criteria of predictive potential for a chance model
Abstract The CORAL software (http://www. insilico. eu/coral) was suggested as a tool to build
up quantitative structure–property/activity relationships (QSPRs/QSARs). This software is …
up quantitative structure–property/activity relationships (QSPRs/QSARs). This software is …
Mathematical modeling of cytotoxicity of metal oxide nanoparticles using the index of ideality correlation criteria
S Ahmadi - Chemosphere, 2020 - Elsevier
Several types of metal oxide nanoparticles (MO-NPs) are often utilized as one of the novel
class of materials in the pharmaceutical industry and human health. The wide use of MO …
class of materials in the pharmaceutical industry and human health. The wide use of MO …
Design and development of novel spiro-oxindoles as potent antiproliferative agents using quantitative structure activity based Monte Carlo method, docking molecular …
In this study, the Monte Carlo method was applied for quantitative structure-activity
relationship of novel steroidal spiro-oxindoles as potent antiproliferative inhibitors against …
relationship of novel steroidal spiro-oxindoles as potent antiproliferative inhibitors against …
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 …
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 …
Predictive QSAR modeling for the antioxidant activity of natural compounds derivatives based on Monte Carlo method
In this research, QSAR modeling was carried out through SMILES of compounds and on the
basis of the Monte Carlo method to predict the antioxidant activity of 79 derivatives of …
basis of the Monte Carlo method to predict the antioxidant activity of 79 derivatives of …
Quantitative structure toxicity analysis of ionic liquids toward acetylcholinesterase enzyme using novel QSTR models with index of ideality of correlation and …
A Kumar, P Kumar - Journal of Molecular Liquids, 2020 - Elsevier
Ionic liquids (ILs) have enticed the curiosity of chemists due to their vast applications in
academic and industrial research. These have many advantages over other conventional …
academic and industrial research. These have many advantages over other conventional …
The index of ideality of correlation: QSAR studies of hepatitis C virus NS3/4A protease inhibitors using SMILES descriptors
Robust and reliable QSAR models were developed to predict half-maximal inhibitory
concentration (IC50) values of hepatitis C virus NS3/4A protease inhibitors from the Monte …
concentration (IC50) values of hepatitis C virus NS3/4A protease inhibitors from the Monte …
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 …