نتایج جستجو برای: quantitative structure properties relationship

تعداد نتایج: 3001978  

Journal: :Journal of Chemical Information and Computer Sciences 1999
Svetlana Markovic Ivan Gutman

The spectral moments of the edge adjacency matrix recently have been successfully employed in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies of alkanes, alkyl halides, benzyl alcohols, and cycloalkanes.1-3 In this work we examined spectral moments of the edge adjacency matrix of benzenoid hydrocarbons. We designed combinatoria...

2012
Faizan Sahigara

QSARs establish a quantitative relationship between chemical structures and their properties [1]. In theory, QSAR models can be used to predict the properties of chemical structures, provided their structural information is available. In the recent years, there had been a growing awareness about QSARs and their applications. This is quite evident from their use for regulatory purposes. A new Eu...

Journal: :Protein engineering 2002
Laurence Choulier Karl Andersson Markku D Hämäläinen Marc H V van Regenmortel Magnus Malmqvist Danièle Altschuh

The objective of this work was to investigate the potential of the quantitative structure-activity relationships (QSAR) approach for predictive modulation of molecular interaction kinetics. A multivariate QSAR approach involving modifications in peptide sequence and buffer composition was recently used in an attempt to predict the kinetics of peptide-antibody interactions as measured by BIACORE...

2014

frame 24.2 | november 2011 | 105-115 I think that the feeling of horror . . . does not correspond, as most people believe, to what is bad for us, to what jeopardizes our interests. On the contrary, if they horrify us, objects that otherwise would have no meaning take on the highest present value in our eyes. Erotic activity can be disgusting; it can also be noble, ethereal, excluding sexual con...

2012
Arumugam Mohanapriya Dayalan Achuthan

Cyclo-oxygenase 2 (COX2) inhibiting drugs were subjected to comparative quantitative structure activity relationship (QSAR) analysis with an attempt to derive and to understand the relationship between the biological activity and molecular descriptors by multiple regression analysis. The different drugs that inhibit cyclo-oxygenase 2 enzyme were compared instead of subjecting one drug and its d...

2015
Iván Olier Crina Grosan Noureddin Sadawi Larisa N. Soldatova Ross D. King

Quantitative structure activity relationships (QSARs) are functions that predict bioactivity from compound structure. Although almost every form of statistical and machine learning method has been applied to learning QSARs, there is no single best way of learning QSARs. Therefore, currently the QSAR scientist has little to guide her/him on which QSAR approach to choose for a specific problem. T...

Journal: :The Korean journal of physiology & pharmacology : official journal of the Korean Physiological Society and the Korean Society of Pharmacology 2009
Eun Ae Kim Kyoung Chul Jung Uy Dong Sohn Chaeuk Im

Three dimensional quantitative structure activity relationship between diazabicyclo[4.2.0]octanes and nicotinic acetylcholine receptor (halpha4beta2 and halpha3beta4) agonists was studied using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). From 11 CoMFA and CoMSIA models, CoMSIA with steric and electrostatic fields gave the best pre...

Journal: :Current topics in medicinal chemistry 2010
Ting Zhou Danzhi Huang Amedeo Caflisch

Quantum mechanical (QM) methods are becoming popular in computational drug design and development mainly because high accuracy is required to estimate (relative) binding affinities. For low-to medium-throughput in silico screening, (e.g., scoring and prioritizing a series of inhibitors sharing the same molecular scaffold) efficient approximations have been developed in the past decade, like lin...

2010
Marcin Budka Bogdan Gabrys

Traditional methods of assessing chemical toxicity of various compounds require tests on animals, which raises ethical concerns and is expensive. Current legislation may lead to a further increase of demand for laboratory animals in the next years. As a result, automatically generated predictions using Quantitative Structure–Activity Relationship (QSAR) modelling approaches appear as an attract...

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