In this paper, the quantitative structure activity-relationship (QSAR) of the CCR2b receptor inhibitors was scrutinized. Firstly, the molecular descriptors were calculated using the Dragon package. Then, the stepwise multiple linear regressions (SW-MLR) and the genetic algorithm multiple linear regressions (GA-MLR) variable selection methods were subsequently employed to select and implement th...

a robust linear quantitative structure-property relationship (qspr) model has been constructed to model and predict the refractivity indices of 101 organic compounds as common halo-derivatives of normal paraffin by application of the structural descriptors combined with multiple linear regression (mlr) method. in the main part of this study, theoretical molecular descriptors were adopted from t...

in this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (dft). furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. the dftb3ly...

the 13c chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. the observed chemical shifts were related to numerically encoded structural parametes called descriptors. two new electronic descriptors were added to the previous descriptors. ploting of experimental versus calculated ...

Introduction: Sniffin’ Sticks smell identification test is a tool used for evaluation of olfactory function but the results are culture-dependent. It relies on the subject’s familiarity to the odorant and descriptors. This study aims to develop the Malaysian version of Sniffin’ Sticks smell identification test suitable for local population usage. Materials and Methods:   The o...

An analysis of food materials often involves characterization the molecular composition matrix and measuring its mechanical properties. However, there is a gap in understanding how organize at microscopic level. This article shows application minimally invasive coherent anti-Stokes Raman scattering (CARS) microscopy to visualize fat distribution duck liver-based products. Further, combination w...

Binary Logistic Regression (BLR) has been developed as non-linear models to establish quantitative structure- activity relationships (QSAR) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. Using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basi...

Hyperbilirubinemia is a pathological condition, very often indicative of underlying liver condition that is characterized by excessive accumulation of conjugated or unconjugated bilirubin in sinusoidal blood. In literature there are several indications associating the inhibition of the basolateral hepatic transporters Organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and 1B3) with hyp...

BACKGROUND Terminology in Speech-Language and Hearing Science. AIM To propose a specific thesaurus about the Speech-Language and Hearing Science, for the English, Portuguese and Spanish languages, based on the existing keywords available on the Health Sciences Descriptors (DeCS). METHOD Methodology was based on the pilot study developed by Campanatti-Ostiz and Andrade; that had as a purpose...

UNLABELLED Hub proteins (those engaged in most physical interactions in a protein interaction network (PIN) have recently gained much research interest due to their essential role in mediating cellular processes and their potential therapeutic value. It is straightforward to identify hubs if the underlying PIN is experimentally determined; however, theoretical hub prediction remains a very chal...