Results 11 to 20 of about 822,180 (287)
Energy and AIThe physicochemical properties of liquid alternative fuels are important but difficult to measure/predict, especially when complex surrogate fuels are concerned.
Rodolfo S.M. Freitas, Xi Jiang
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Nonlinear quantitative structure-property relationship modeling of skin permeation coefficient. [PDF]
J Pharm Sci, 2009 The permeation coefficient characterizes the ability of a chemical to penetrate the dermis, and the current study describes our efforts to develop structure-based models for the permeation coefficient. Specifically, we have integrated nonlinear, quantitative structure-property relationship (QSPR) models, genetic algorithms (GAs), and neural networks to
Neely BJ +3 more
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CMC of diverse Gemini surfactants modelling using a hybrid approach combining SVR-DA [PDF]
Chemical Industry and Chemical Engineering Quarterly, 2021 Quantitative structure-property relationship (QSPR) technique provides a suitable tool to predict the critical micelle concentration (CMC) of Gemini surfactants from their structure descriptors.
Laidi Maamar +5 more
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Reliable Prediction of Caco-2 Permeability by Supervised Recursive Machine Learning Approaches
Pharmaceutics, 2022 The heterogeneity of the Caco-2 cell line and differences in experimental protocols for permeability assessment using this cell-based method have resulted in the high variability of Caco-2 permeability measurements.
Gabriela Falcón-Cano +2 more
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Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System
Biomolecules, 2020 The poor aqueous solubility of active pharmaceutical ingredients (APIs) places a limit on their therapeutic potential. Cyclodextrins (CDs) have been shown to improve the solubility of APIs, but the magnitude of the improvement depends on the structure of
Mikołaj Mizera +4 more
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Quantitative Structure–Property Relationships for Aryldiazonia [PDF]
International Journal of Molecular Sciences, 2002 By the fact of finding 43 relationships, we have shown that the reduction potentials, dimerization potentials and potentials in half-equivalent point on titration of aryldiazonium cations XC6H4N+≡N (chemical reduction with K4[Fe(CN)6] and TiCl3 in water, (C2H5)3N, (í-C4H9)4N+−OH, CH3OK and C10H8•−Na+ in acetone; polarographic reduction in nitromethane,
Pankratov, Alexei N., Zhelezko, Oxana I.
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Journal of Materials Research and Technology, 2022 The relationship between solidification structure and cooling rate is critical for optimizing processing parameters to achieve desired mechanical property of additive manufactured parts.
Hui Xiao +6 more
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Study of quantitative structure-property relationship for density of ionic liquids based on Monte Carlo optimization [PDF]
MATEC Web of Conferences, 2022 Ionic liquids (ILs) have attracted increasing interests and applications due to its unique physiochemical properties. Density is a vital physical property of ILs.
Jia Xingang +3 more
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The Eccentric-Distance Sum Polynomials of Graphs by Using Graph Products
Mathematics, 2022 The correlations between the physico-chemical properties of a chemical structure and its molecular structure-properties are used in quantitative structure-activity and property relationship studies (QSAR/QSPR) by using graph-theoretical analysis and ...
Alaa Altassan +2 more
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Critical Properties and Acentric Factors of Pure Compounds Modelling Based on QSPR-SVM with Dragonfly Algorithm [PDF]
Kemija u Industriji, 2021 This work aimed to model the critical pressure, temperature, volume properties, and acentric factors of 6700 pure compounds based on five relevant descriptors and two thermodynamic properties.
Mohammed Moussaoui +4 more
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