In this contribution we present investigations about the use of computational intelligence for toxicity prediction of pesticides. Therefore different molecular descriptors are computed and the correlation behavior of the different descriptors in the descriptor space is studied. In a first step 164 pesticides are considered and 175 descriptors are taken into account. From this set of data prelim...

In this work, the Kovats retention indices of aliphatic ketones and aldehydes on four stationary phases at different temperatures are predicted. The data set consists of retention indices of 35 aldehydes and ketones on HP-1, HP-50, DB-210, and HP-Innowax stationary phase. The molecular descriptors that appear in this model are: path one connectivity index, fractional atomic charge weighted by p...

A data set comprising of the selectivity index of pentachlorophenol-imprinted polymers against 53 pentachlorophenol and related compounds was obtained from the excellent work of Baggiani et al. Molecular descriptors of the phenol compounds were calculated with EDRAGON to obtain a total of 1,666 descriptors spanning 20 categories of molecular properties. Multivariate analysis of the data set was...

PURPOSE To predict Caco-2 permeability is a valuable target for pharmaceutical research. Most of the Caco-2 prediction models are based on commercial or special software which limited their practical value. This study represents the relationship between Caco-2 permeability and molecular descriptors totally based on open source software. METHODS The Caco-2 prediction model was constructed base...

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...

Statistical-learning methods have been developed for facilitating the prediction of pharmacokinetic and toxicological properties of chemical agents. These methods employ a variety of molecular descriptors to characterize structural and physicochemical properties of molecules. Some of these descriptors are specifically designed for the study of a particular type of properties or agents, and thei...

The characterization of chemical compounds based on their molecular graphs is an important task for identifying properties such as toxicity or mutagenicity. We used different groups of topological descriptors using the AMES mutagenicity data. Instead of optimizing the classification performance, the aim of this study is to perform a structural analysis of the underlying set of molecular graphs ...

Purpose: To analyze the relationships between inhibitory activities on carbonic anhydrase IV and structures of substituted 1,3,4thiadiazole and 1,3,4-thiadiazoline disulfonamide through integration of compounds complex structure information by the use of Molecular Descriptors Family. Method: A number of forty compounds were used to generate and compute the molecular descriptors family and to bu...

BACKGROUND The emergence of drug resistant tuberculosis poses a serious concern globally and researchers are in rigorous search for new drugs to fight against these dreadful bacteria. Recently, the bacterial GlmU protein, involved in peptidoglycan, lipopolysaccharide and techoic acid synthesis, has been identified as an important drug target. A unique C-terminal disordered tail, essential for s...

The study aimed to investigate the scientific literature on Public Humanization Policies, available in online periodicals, from 2009 to 2012, in the health field. This is an integrative literature review conducted in the Virtual Health Library databases: Latin-America and Caribbean Health Sciences (Lilacs) and the Scientific Electronic Library Online (SciELO) and Portal Capes. Data were collect...