in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...

  Objective(s): A fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. Artificial neural networks (ANNs) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. We proposed a structure that obtains binding energy using physicochemical molecular descripti...

The European Marine Strategy Framework Directive (MSFD) requires EU Member States (MS) to achieve Good Environmental Status (GEnS) of their seas by 2020. We address the question of what GEnS entails especially with regard to the level at which targets are set (descriptors, criteria, indicators), to scales for assessments (regional, sub-divisions, site-specific), and to difficulties in putting i...

This chapter reviews results of research carried out by Basak and collaborators during the past four decades or so in the development of novel mathematical chemodescriptors and their applications in quantitative structure-activity relationship (QSAR) studies related to the prediction of toxicities and bioactivities of chemicals. For chemodescriptors based QSAR studies, we have used graph theore...

our study performed upon an extended series of 28 compounds of 1,2,4-triazole derivativesthat demonstrate substantial in vitro antimicrobial activities by serial plate dilution method,using quantitative structure-activity relationship (qsar) methods that imply analysis ofcorrelations and multiple linear regression (mlr); a significant collection of moleculardescriptors was used e.g., edge adjac...

Radiolytic stability is one of the main requirements ligands for reprocessing spent nuclear fuel. The prediction radiation based only on 2D molecular structural formula allows us to accelerate and simplify development new ligands. Here, we used quantum chemistry investigate radiolytic behavior water-soluble diglycolamides as most popular fuel reprocessing. accurate accounting conformational mob...

and his main research activities concern chemometrics in all his aspects, the study of quantitative structure–activity relationships (QSAR), molecular descriptors, multicriteria decision making, and software development. President of the Italian Chemometric Society and member of the editorial advisory boards of relevant scientific reviews, he is full Professor of Chemometrics at the Department ...

predictive quantitative structure–activity relationship was performed on the novel 4-oxo-1,4-dihydroquinoline and 4-oxo-4h-pyrido[1,2-a]pyrimidine derivatives to explore relationship between the structure of synthesized compounds and their anti-hiv-1 activities. in this way, the suitable set of the molecular descriptors was calculated and the important descriptors using the variable selections ...

Quantum chemical calculations based on Density Functional Theory (DFT) at the B3LYP/6-31G (d,p) basis set were used to study inhibition performance of four antifungal organic molecules in copper corrosion 1M nitric acid solution. The quantum descriptors analysis shows that investigated compounds have good inhibitory abilities combating corrosion. It results efficiency these is a function highes...