QSPR SIMULATION OF HEAT CAPACITY OF ALDEHYDES [PDF]
Siberian Journal of Life Sciences and Agriculture, 2020 The article explores QSPR models for predicting the heat capacity of chemicals in the aldehyde family. The study of the heat capacity parameter is carried out using the developed models using the following factors: topological indices; structural ...
Alexander Leonidovich Osipov +2 more
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Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors [PDF]
ToxicsPer- and polyfluoroalkyl substances (PFAS) are environmentally persistent organofluorines linked to cancer, organ dysfunction, and other health problems.
Sahith Mada +6 more
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QSPR analysis of the drugs used to treat renal failure and its complications using degree and modified reverse degree indices [PDF]
Scientific ReportsQSPR plays a crucial role in drug design by predicting the biological activity and the physico-chemical properties of compounds based on their molecular structures.
J. J. Jeni Godlin, S. Radha
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Modeling and predicting of the flash point of chemical compounds [PDF]
مجله مدل سازی در مهندسی, 2021 Flash point is one of the most important flammability characteristics of chemical compounds. In the present study, we developed a neural network model for accurate prediction of the flash point of chemical compounds, using the number of hydrogen and ...
hamidreza mirshahvalad +3 more
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QSPR Studies of Carbonyl, Hydroxyl, Polyene Indices, and Viscosity Average Molecular Weight of Polymers under Photostabilization Using ANN and MLR Approaches [PDF]
Kemija u Industriji, 2020 One of the main disadvantages of the use of synthetic or semi-synthetic polymeric materials is their degradation and aging. The purpose of this study was to use artificial neural networks (ANN) and multiple linear regressions (MLR) to predict the ...
Hadjira Maouz +5 more
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On the application of line graphs in quantitative structure-property studies [PDF]
Journal of the Serbian Chemical Society, 2000 Let G be a molecular graph possessing m0(G) edges. Let m1(G) be the number of edges of the line graph L(G) of G, known as the Bertz index. Let m2(G) be the number of edges of the line graph of L(G), etc.
Gutman Ivan, Tomović Željko
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A Neural Networks Model for Accurate Prediction of the Flash Point of Chemical Compounds [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 Flashpoint is one of the most important flammability characteristics of chemical compounds. In the present study, we developed a neural network model for accurate prediction of the flashpoint of chemical compounds, using the number of hydrogen and carbon
Hamid Reza Mirshahvalad +3 more
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How can polydispersity information be integrated in the QSPR modeling of mechanical properties?
Science and Technology of Advanced Materials: Methods, 2022 Polymer informatics is an emerging discipline that has benefited from the strong development that data science has experienced over the last decade. Machine learning methods are useful to infer QSPR (Quantitative Structure-Property Relationships) models ...
F. Cravero +4 more
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PREDICTION OF LIPOPHILIC PROPERTIES OF ADAMANTANE DERIVATIVES
Siberian Journal of Life Sciences and Agriculture, 2020 The article explores QSPR models for predicting the lypophilicity of chemicals in the adamantane family. The study of the lypophilicity parameter is carried out using the developed nonlinear models using absolute entropy.
Alexander Leonidovich Osipov +1 more
doaj +1 more source
New structure-based models for the prediction of normal boiling point temperature of ternary azeotropes [PDF]
Journal of the Serbian Chemical Society, 2021 Recently, development of the QSPR models for mixtures has received much attention. The QSPR modelling of mixtures requires the use of the appropriate mixture descriptors.
Faramarzi Zohreh +3 more
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