QSAR as a random event: criteria of predictive potential for a chance model
AA Toropov, AP Toropova - Structural Chemistry, 2019 - Springer
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 …
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 …
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 …
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 …
Synthesis, molecular docking and QSAR study of thiazole clubbed pyrazole hybrid as α-amylase inhibitor
In search of potent α-amylase inhibitors, herein we report the synthesis, molecular docking
and QSAR study of some thiazole clubbed pyrazole hybrids (TCPH) ie, 1-((1-phenyl-3-aryl-1 …
and QSAR study of some thiazole clubbed pyrazole hybrids (TCPH) ie, 1-((1-phenyl-3-aryl-1 …
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 …
P Kumar, A Kumar - Chemometrics and Intelligent Laboratory Systems, 2020 - Elsevier
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 …
Molecular modelling of antiproliferative inhibitors based on SMILES descriptors using Monte-Carlo method, docking, MD simulations and ADME/Tox studies
Cancer is one of the greatest challenges that worry the minds of scientists and threatens
human life. Despite the presence of several drugs on the market, their effectiveness remains …
human life. Despite the presence of several drugs on the market, their effectiveness remains …
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 …