Quasi-SMILES as a basis for the development of QSPR models to predict the CO2 capture capacity of deep eutectic solvents using correlation intensity index and …
The interpretation of the CO 2 capture capacity of the deep eutectic solvents (DESs) as a
mathematical function of (i) hydrogen bond acceptor (HBA);(ii) hydrogen bond donor …
mathematical function of (i) hydrogen bond acceptor (HBA);(ii) hydrogen bond donor …
Parsing structural fragments of thiazolidin-4-one based α-amylase inhibitors: A combined approach employing in vitro colorimetric screening and GA-MLR based …
Abstract α-Amylase (EC. 3.2. 1.1) is a ubiquitous digestive endoamylase. The abrupt rise in
blood glucose levels due to the hydrolysis of carbohydrates by α-amylase at a faster rate is …
blood glucose levels due to the hydrolysis of carbohydrates by α-amylase at a faster rate is …
Prediction of second-order rate constants of the sulfate radical anion with aromatic contaminants using the Monte Carlo technique
It has been proved that the removal of aromatic contaminants from the environment with
sulfate radical anion (SO4˙−)-based advanced oxidation technology is an effective method …
sulfate radical anion (SO4˙−)-based advanced oxidation technology is an effective method …
A simple and reliable QSPR model for prediction of chromatography retention indices of volatile organic compounds in peppers
Worldwide, various types of pepper are used in food as an additive due to their unique
pungency, aroma, taste, and color. This spice is valued for its pungency contributed by the …
pungency, aroma, taste, and color. This spice is valued for its pungency contributed by the …
Quasi-SMILES: Self-consistent models for toxicity of organic chemicals to tadpoles
Simplified molecular input-line entry systems (SMILES) are the representation of the
molecular structure that can be used to establish quantitative structure-property/activity …
molecular structure that can be used to establish quantitative structure-property/activity …
CORAL: probing the structural requirements for α-amylase inhibition activity of 5-(3-arylallylidene)-2-(arylimino) thiazolidin-4-one derivatives based on QSAR with …
The present study aims to examine the structural requirements governing α-amylase
inhibitory activity of 5-(3-arylallylidene)-2-(arylimino) thiazolidin-4-one derivatives and their …
inhibitory activity of 5-(3-arylallylidene)-2-(arylimino) thiazolidin-4-one derivatives and their …
Fragments of local symmetry in a sequence of amino acids: Does one can use for QSPR/QSAR of peptides?
Most of the protein interactions rely on small domains binding to short peptides. However,
neither the number of potential interactions mediated by each domain nor the degree of …
neither the number of potential interactions mediated by each domain nor the degree of …
The enhancement scheme for the predictive ability of QSAR: A case of mutagenicity
Mutagenicity is one of the most dangerous properties from the point of view of medicine and
ecology. Experimental determination of mutagenicity remains a costly process, which makes …
ecology. Experimental determination of mutagenicity remains a costly process, which makes …
Analysis of good and bad fingerprint for identification of NIR based optical frameworks using Monte Carlo method
NIR-based optical materials are widely used in bio-imaging, photodynamic treatment,
optoelectronics, sensing and anti-counterfeiting applications. Their advancement has …
optoelectronics, sensing and anti-counterfeiting applications. Their advancement has …
[HTML][HTML] Multicellular target QSAR models for predicting of novel inhibitors against pancreatic cancer by Monte Carlo approach
Pancreatic cancer is one of the most fatal malignant tumors, with a poor prognosis.
Nowadays, computational methods for designing and predicting anticancer agents have …
Nowadays, computational methods for designing and predicting anticancer agents have …