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 …
In silico design of novel PIN1 inhibitors by combined of 3D-QSAR, molecular docking, molecular dynamic simulation and ADMET studies
Due to the role of enzyme PIN1 in cancer cells, PIN1 is a promising therapeutic target. The
study of the mechanism between PIN1 and thiazole inhibitors was carried out operating 3D …
study of the mechanism between PIN1 and thiazole inhibitors was carried out operating 3D …
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 …
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 …
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 …
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 …
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 …
Nucleobase sequence based building up of reliable QSAR models with the index of ideality correlation using Monte Carlo method
P Kumar, A Kumar - Journal of Biomolecular Structure and …, 2020 - Taylor & Francis
This study describes in silico designing of aptamers against the influenza virus using Monte
Carlo method. Aptamers are short, single-stranded oligonucleotides and these bind to an …
Carlo method. Aptamers are short, single-stranded oligonucleotides and these bind to an …