Results 91 to 100 of about 329 (132)
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Rank-based ant system method for non-linear QSPR analysis: QSPR studies of the solubility parameter
SAR and QSAR in Environmental Research, 2012The solubility parameter (δ) plays a unique role in the development of stable pharmaceutical formulations for assessing phase segregation during product synthesis. Understanding this parameter helps to determine how a drug substance will behave when processed or when dosed in vivo. The aim of this work was to develop a novel comprehensive yet rapid and
M, Bagheri, A, Golbraikh
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An Epistemological Analysis of QSPR/QSAR Models
2011Computer sciences have deeply changed the way by which we make science or produce knowledge. With the era of computers and the development of computer science, quantum chemists were among the first scientists to explore the potentialities of the new tool, and even to collaborate in its development.
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QSPR analysis of threshold of odor for the large number of heterogenic chemicals
Molecular Diversity, 2017Quantitative structure-property relationships for odor thresholds based on representation of the molecular structure by the simplified molecular input-line entry system were established using the CORAL software. The total set of compounds with numerical data on the so-called arithmetic odor thresholds ([Formula: see text]) was distributed into the ...
Andrey A. Toropov +4 more
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QSPR Analysis of Boiling Point of Chemical Compounds
2002A selected data mining methods have been developed to model the relationships between the structure of organic compounds and their properties. Molecular graph descriptors represent valuable structural descriptors that can be used with success in developing QSPR model. In this study we have used: four valance molecular connectivity indices (1χv, 2χv,3χv,
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Global Performance and Trend of QSAR/QSPR Research: A Bibliometric Analysis
Molecular Informatics, 2014AbstractA bibliometric analysis based on the Science Citation Index Expanded was conducted to provide insights into the publication performance and research trend of quantitative structure‐activity relationship (QSAR) and quantitative structure‐property relationship (QSPR) from 1993 to 2012.
Li, Li, Jianxin, Hu, Yuh-Shan, Ho
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QSPR analysis of the toxicity of aromatic compounds to the algae (Scenedesmus obliquus)
Chemosphere, 2007The quantitative structure-property relationship (QSPR) model was developed for the 50% effective inhibition concentration (48h - EC(50)) of 36 selected substituted benzenes for the algae Scenedesmus obliquus by the application of the Characteristic Root Index (CRI) model.
Melek Türker, Saçan +2 more
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QSPR analysis for infinite dilution activity coefficients of organic compounds
Journal of Molecular Modeling, 2005A quantitative structure-property relationship study of the infinite-dilution activity coefficients for a set of 38 organic compounds in ionic liquids such as 1-methyl-3-ethylimidazolium bis((trifluoromethyl)sulfonyl)imide, 1,2-dimethyl-3-ethylimidazolium bis((trifluoromethyl)-sulfonyl)imide, and 4-methyl-N-butylpyridinium tetrafluoroborate. QSPR study
Kaido, Tämm, Peeter, Burk
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A note on QSPR analysis of total Zagreb and total Randić İndices of octanes
2021Topological indices are important tools for QSPR researches. Wiener, Zagreb, and Randic indices are pioneers of topological indices as the most used topological indices in view of chemistry and chemical graph theory. These three topological indices have been used for modeling physical properties of octanes and other chemical molecules.
Cancan, Murat +5 more
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QSPR studies of PCBs by the combination of genetic algorithms and PLS analysis
Computers & Chemistry, 2001A hybrid approach that combines genetic algorithms (GA) with PLS analysis is proposed, and a modified cross-validation correlation coefficient (MCVR2) is used as fitness function. The method is applied to QSPR studies of PCBs, in comparison with class regression, and many better models are obtained for each property studied.
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QSPR analysis for certain bio‐molecular architectures
International Journal of Quantum ChemistryAbstractFlavonoids are known for its mechanism of antioxidant property which can prevent DNA damage. These natural products' anticancer and antiviral properties are linked to their mechanism of action. Various examinations reveals that, there will be a adjacent relationship between the molecular structure and their physicochemical properties such as ...
P. Noah Antony Daniel Renai +2 more
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