Quantitative structure-skin permeability relationships
This paper reviews in silico models currently available for the prediction of skin permeability.
A comprehensive discussion on the developed methods is presented, focusing on …
A comprehensive discussion on the developed methods is presented, focusing on …
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 …
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 …
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 …
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 …
The coefficient of conformism of a correlative prediction (CCCP): Building up reliable nano-QSPRs/QSARs for endpoints of nanoparticles in different experimental …
Simulation of the physicochemical and biochemical behavior of nanomaterials has its own
specifics. However, the main goal of modeling for both traditional substances and …
specifics. However, the main goal of modeling for both traditional substances and …
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 …
Design and development of novel focal adhesion kinase (FAK) inhibitors using Monte Carlo method with index of ideality of correlation to validate QSAR
Quantitative structure-activity relationship (QSAR) modelling of 55 focal adhesion kinase
(FAK)(EC 2.7. 10.2) inhibitors of triazinic nature was performed using the Monte Carlo …
(FAK)(EC 2.7. 10.2) inhibitors of triazinic nature was performed using the Monte Carlo …
Quantitative structure toxicity analysis of ionic liquids toward acetylcholinesterase enzyme using novel QSTR models with index of ideality of correlation and …
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 …