A Quantitative Structure Activity Relationship (QSAR) study has been an attempted on a series of 88 N-aryl derivatives which display varied inhibitory activity towards both acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), targets in Alzheimer's drug discovery. QSAR models were derived for 53 and 61 compounds for each target, respectively, with the aid of genetic function approximat...

The present work establishes a quantitative structure-property relationship (QSPR) between topochemical features and odor threshold (OT) of aliphatic alcohols. A data set of 53 aliphatic alcohols was chosen for the analysis employing different chemometric techniques, among which, genetic function approximation with spline option (GFA-spline) showed the most acceptable results in terms of intern...

Predictive quantitative structure-toxicity and toxicophore models were developed for a diverse series of hERG K+ channel blockers, acting as anti-arrhythmic agents using QSAR+ module in Cerius2 and HypoGen module in Catalyst software, respectively. The 2D-QSTR analysis has been performed on a dataset of 68 molecules carefully selected from literature for which IC50 values measured on hERG K+ ch...

The study aimed to investigate differential expression of targeted inflammatory-immune responsive genes [LTA, LTB, TNFSF4, TNFSF11/RANKL, TNFSF13, TNFSF13B, TNFRSF11B/ Osteoprotegerin; OPG and GFPT1/GFA ] in gingival tissues of bronchiectasis patients having chronic periodontitis in North central Indian population. Gingival tissues were collected from 30 systemically healthy chronic periodontit...

Introduction: The dentatothalmic pathway (DTP) is a white matter pathway connecting dentate nucleus of the cerebellum to the contralateral thalamus. Many studies [1-2] suggest disturbance in the intrinsic cerebellar circuitry in autistic spectrum disorders (ASD). The present study utilized Q-ball imaging (QBI) technique to delineate the DTP in children with ASD and quantitatively assess their a...

Recent tract-based analyses provided evidence for the exploitability of 3D-SHORE microstructural descriptors derived from diffusion MRI (dMRI) in revealing white matter (WM) plasticity. In this work, we focused on the main open issues left: (1) the comparative analysis with respect to classical tensor-derived indices, i.e., Fractional Anisotropy (FA) and Mean Diffusivity (MD); and (2) the abili...

Abstract A dataset of (E)-N’-benzylideneisonicotinohydrazide derivatives as a potent anti-mycobacterium tuberculosis has been investigated utilizing Quantitative Structure-Activity Relationship (QSAR) techniques. Genetic Function Algorithm (GFA) and Multiple Linear Regression Analysis (MLRA) were used to select the descriptors and to generate the correlation QSAR models that relate the Mi...

A broad range of potential chemical compositions makes difficult design novel bulk metallic glasses (BMGs) without performing expensive experimentations. To overcome this problem, it is very important to establish predictive models based on artificial intelligence. In work, a machine learning (ML) approach was proposed for predicting glass formation in numerous alloying and designing glassy all...