OBJECTIVES To establish how the terms recommended by the European Commission to describe side-effect risk in patient information leaflets (PILs) influences expectations of side-effects and to identify factors associated with these side-effect expectations. DESIGN A cross-sectional online survey was carried out by a market research company. SETTING Data were collected in England between 18th...

This work presents the abilities in estimation and prediction of the octanol–water partition coefficient of some para-substituted phenols through the integration of complex structures information by the use of an original molecular descriptors family on the structure–property relationship approach. The proposed approach uses the complex information obtained from para-substituted phenols structu...

Our study performed upon an extended series of 28 compounds of 1,2,4-triazole derivatives that demonstrate substantial in vitro antimicrobial activities by serial plate dilution method, using quantitative structure-activity relationship (QSAR) methods that imply analysis of correlations and multiple linear regression (MLR); a significant collection of molecular descriptors was used e.g., Edge a...

This study aimed to evaluate in silico models based on quantum chemical (QC) descriptors derived using the electronegativity equalization method (EEM) and to assess the use of QC properties to predict chemical metabolism by human UDP-glucuronosyltransferase (UGT) isoforms. Various EEM-derived QC molecular descriptors were calculated for known UGT substrates and nonsubstrates. Classification mod...

A very simple, strong, descriptive and interpretable model, based on a quantitative structure– activity relationship (QSAR), is developed using multiple linear regression approach and quantum chemical descriptors derived from HF theories using 6-31G* basis set for determination of the inhibit 50% of sensitive cell growth (pLD50) of some anti-cancer drugs. By molecular modeling and calculation o...

To date, most reported quantitative structure-property relationship (QSPR) methods to predict vapor pressure rely on, at least, some empirical data, such as boiling points, critical pressures, and critical temperatures. This limits their usefulness to available chemicals and incurs the time and expense of experimentation. A model to predict vapor pressure from only computationally derived molec...

The effects of the structural features of some 4,5-dichloroimidazolyl-1,4-dihydropyridine on their calcium channel antagonist activity have been studied using molecular modeling and quantitative structure activity-relationship analysis. Both symmetrical and asymmetrical dihydropyridine derivatives were used. AM1 semi-empirical quantum chemical calculation was used to find the optimum 3-D geomet...

BACKGROUND QSAR is among the most extensively used computational methodology for analogue-based design. The application of various descriptor classes like quantum chemical, molecular mechanics, conceptual density functional theory (DFT)- and docking-based descriptors for predicting anti-cancer activity is well known. Although in vitro assay for anti-cancer activity is available against many dif...

In principle, the InfraRed (IR) spectra have very appealing properties for QSAR research: they are generated in the range of low energy molecular interactions that play a fundamental role in life (e.g., for molecular recognition), and they are extremely specific fingerprints of the molecules. We compared the information carried by the fingerprint region of the IR spectra (1500-600 cm-1) with th...

Mathematical chemistry is a branch of theoretical chemistry for discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics. In theoretical chemistry, distance-based molecular structure descriptors are used for modeling physical, pharmacologic, biological and other properties of chemical compounds. The Wiener Polarity index ...