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...

Feature selection methods look for the selection of a subset of features or variables in a data set, such that these features are the most relevant for predicting a target value. In chemoinformatics context, the determination of the most significant set of descriptors is of great importance due to their contribution for improving ADMET prediction models. In this paper, an evolutionary-based app...

LogP: Octanol-water partition coefficient prediction from the OPERA (OPEn saR App) models. 1.2.Other related models: No related models 1.3.Software coding the model: OPERA V1.02 OPERA (OPEn (quantitative) structure-activity Relationship Application) is a standalone free and open source command line application. It provides a suite of QSAR models to predict physicochemical properties and environ...

In this paper, QSPR models were developed for in vivo blood-brain partitioning data (logBB) of a large data set consisting of 115 diverse organic compounds. The best model is based on three descriptors: n-octanol/water partition coefficient calculated using the SLOGP approach, logP; high-charged polar surface areas based on the Gasteiger partial charges, HCPSA, and the excessive molecular weigh...

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...

The prediction of physical and chemical properties of molecules is a very important step in the drug discovery process. QSAR and QSPR models are strong tools for predicting these properties. The models employ descriptors and statistical approaches to provide an estimation of the desired property. An abundance of descriptors and QSAR/QSPR models were published, but the prediction of some propert...

Background Xanthone derivatives have a wide range of pharmacological activities, such as those involving antibacterial, antiviral, antimalarial, anthelmintic, anti-inflammatory, antiprotozoal, and anticancer properties. Among these, we investigated the anticancer properties of xanthone. This research aimed to analyze the biological activity of ten novel xanthone derivatives, to investigate the ...

A vehicle influences the concentration of penetrant within the membrane, affecting its diffusivity in the skin and rate of transport. Despite the huge amount of effort made for the understanding and modelling of the skin absorption of chemicals, a reliable estimation of the skin penetration potential from formulations remains a challenging objective. In this investigation, quantitative structur...

The prediction of blood-brain barrier permeation is vitally important for the optimization of drugs targeting the central nervous system as well as for avoiding side effects of peripheral drugs. Following a previously proposed model on blood-brain barrier penetration, we calculated the cross-sectional area perpendicular to the amphiphilic axis. We obtained a high correlation between calculated ...

Sometimes the complexity of a system, or the properties derived from it, do depend neither on the individual characteristics of the components of the system nor on the nature of the physical forces that hold them together. In such cases the properties derived from the "organization" of the system given by the connectivity of its elements can be determinant for explaining the structure of such s...