Results 151 to 160 of about 22,128,804 (198)
Toxicokinetic-Informed Evidential Learning for Applicability-Domain-Aware QSAR/QSPR Prediction of Environmental Contaminant Toxicity. [PDF]
MoleculesHuang X, Zheng J, Zheng Z, Xu W.
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QSPR ANALYSIS OF CERTAIN ANTI-HIV DRUGS
South East Asian J. of Mathematics and Mathematical Sciences, 2022A broad spectrum of advanced medications appears yearly following the accelerated evolution of the chemical and pharmaceutical industry. In this paper, various degree-based and neighborhood degree sum-based topological indices of some anti-HIV drugs are explored applying the M-polynomial and NM-polynomial formulations.
Sarkar, Ishita, Nanjappa, Manjunath
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Journal of Chemical Information and Computer Sciences, 2001
A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529.
Alan R. Katritzky +3 more
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A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529.
Alan R. Katritzky +3 more
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Analysis and refinement of the targeted QSPR method
Computers & Chemical Engineering, 2008Abstract The targeted quantitative structure–property relationship (TQSPR) method of Brauner et al. [Brauner, N., Stateva, R. P., Cholakov, G. St., & Shacham, M. (2006). A structurally “targeted” QSPR method for property prediction. Industrial & Engineering Chemistry Research, 45, 8430–8437] is analyzed in this study with respect to its various ...
Olaf Kahrs +5 more
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Current Mathematical Methods Used in QSAR/QSPR Studies
International Journal of Molecular Sciences, 2009 This paper gives an overview of the mathematical methods currently used in quantitative structure-activity/property relationship (QASR/QSPR) studies. Recently, the mathematical methods applied to the regression of QASR/QSPR models are developing very ...
Wei Long, Peixun Liu
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QSPR analysis of fluorophilicity for organic compounds
Journal of Fluorine Chemistry, 2007Abstract We constructed a QSPR model from 116 organic compounds for the prediction of fluorophilicity. The 1268 theoretical descriptors explored by means of linear regressions, encoding different aspects of the topological, geometrical, and electronic molecular structure, lead to an optimal seven-parameter equation with a correlation coefficient R ...
Andrew G. Mercader +4 more
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A genetic programming-based QSPR model for predicting solubility parameters of polymers
Chemometrics and Intelligent Laboratory Systems, 2015 In this study, linear and nonlinear quantitative structure-property relationship (QSPR) models, respectively called the multiple linear regression based QSPR (MLR-QSPR) model and the genetic programming based QSPR (GP-QSPR) model, were built to predict ...
Koc, Dilek Imren, Koc, Mehmet Levent
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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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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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