Qspr
Mostrando 1-12 de 25 artigos, teses e dissertações.
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1. A quantitative relationship between Tgs and chain segment structures of polystyrenes
Abstract The glass transition temperature (Tg) is a fundamental characteristic of an amorphous polymer. A quantitative structure-property relationship (QSPR) based on error back-propagation artificial neural network (ANN) was constructed to predict Tgs of 107 polystyrenes. Stepwise multiple linear regression (MLR) analysis was adopted to select an optimal su
Polímeros. Publicado em: 2017-03
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2. Molecular descriptors of benzenoid systems
Molecular descriptors are being widely used in QSAR/QSPR studies in chemistry and drug designing as well as modeling of compounds. Different topological descriptors have been formulated to investigate the physio chemical properties and chemical reactivity of compounds. In this article we gave exact relations for first and second Zagreb index, hyper Zagreb in
Quím. Nova. Publicado em: 2017-02
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3. Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting
A Monte Carlo method is used in addition to functional and individual weighting to overcome multicollinearity problems in multiple linear regression equations applied as quantitative-structure-property-relationships, allowing the estimation of correct coefficient confidence intervals. The method was applied to rate constants for the Menschutkin reaction betw
J. Braz. Chem. Soc.. Publicado em: 2016-11
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4. PREDICTING THE BOILING POINT OF PCDD/Fs BY THE QSPR METHOD BASED ON THE MOLECULAR DISTANCE-EDGE VECTOR INDEX
The quantitative structure property relationship (QSPR) for the boiling point (Tb) of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/Fs) was investigated. The molecular distance-edge vector (MDEV) index was used as the structural descriptor. The quantitative relationship between the MDEV index and Tb was modeled by using multivaria
Quím. Nova. Publicado em: 2015-05
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5. Interactions of chitosan/genipin hydrogels during drug delivery: a QSPR approach
A hydrogel comprised of chitosan crosslinked using the low-toxicity crosslinker genipin was prepared, and the absorption of glibenclamide by the hydrogel was investigated. Optimized structures and their molecular electrostatic potentials were calculated using the AM1 method, and the results were used to evaluate the molecular interactions between the three c
Quím. Nova. Publicado em: 2014
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6. A fragment-based approach for the in silico prediction of blood-brain barrier permeation
A permeabilidade da barreira hematoencefálica (BBB, do inglês blood-brain barrier) é uma propriedade fundamental no planejamento de fármacos que atuam no sistema nervoso central (CNS) no tratamento de doenças como a epilepsia, depressão, mal de Alzheimer, mal de Parkinson, esquizofrenia, entre outras. No presente trabalho, estudos das relações quanti
J. Braz. Chem. Soc.. Publicado em: 28/01/2013
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7. QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
QSAR modeling is a novel computer program developed to generate and validate QSAR or QSPR (quantitative structure- activity or property relationships) models. With QSAR modeling, users can build partial least squares (PLS) regression models, perform variable selection with the ordered predictors selection (OPS) algorithm, and validate models by using y-rando
Quím. Nova. Publicado em: 2013
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8. Prediction of microdialysis relative recovery of flavone derivatives based on molecular descriptors
Recuperação relativa (Re) é uma das principais preocupações de microdiálise, uma técnica de amostragem acessível que pode coletar continuamente drogas livres no sangue e na maioria dos tecidos. Para uma determinada sonda de microdiálise, a recuperação de cada composto desta sonda está relacionada às características estruturais e propriedades f�
J. Braz. Chem. Soc.. Publicado em: 11/12/2012
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9. Pharmacokinetic Properties In Silico Modeling for New Chemical Entities Evaluation. / Modelagem In silico de propriedades farmacocinéticas para a avaliação de candidatos a novos fármacos
The pharmacokinetic (PK) processes of absorption, distribution, metabolism and excretion (ADME), have been identified as one of the major causes of new chemical entities (NCEs) failure in early clinical trials. In silico models are receiving increased attention in recent years from the pharmaceutical industry, which is integrating a paradigm of multiple phar
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 30/08/2011
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10. Predicting partition coefficients of migrants in food simulant/polymer systems using adaptive neuro-fuzzy inference system
A contaminação de alimentos pela migração de aditivos de baixo peso molecular em alimentos processados industrialmente pode ser resultado do contato direto entre a embalagem e o alimento. A concentração do aditivo que migra do material da embalagem para o alimento está relacionada com as propriedades estruturais do aditivo, bem como com a natureza do
Journal of the Brazilian Chemical Society. Publicado em: 2011-08
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11. QSPR Modeling using Catalan Solvent and Solute Parameters
A área de correlação quantitativa entre estrutura e propriedade (QSPR) pode beneficiar-se de descritores moleculares que representam interações intermoleculares. Catalan desenvolveu um método de escalas solvatocrômicas para solventes que pode ser explorado para esta finalidade. Neste trabalho, escalas de solvente de Catalan foram usadas como descritor
Journal of the Brazilian Chemical Society. Publicado em: 2011
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12. A 2D-QSPR approach to predict blood-brain barrier penetration of drugs acting on the central nervous system
Fármacos que atuam no sistema nervoso central (SNC) devem atravessar a barreira hematoencefálica (BHE) para exercerem suas ações farmacológicas. A difusão passiva através da BHE pode ser parcialmente expressa pelo coeficiente de partição entre os compartimentos encefálico e sanguíneo (logBB, brain/blood partition coefficient). Considerando-se que
Brazilian Journal of Pharmaceutical Sciences. Publicado em: 2010-12