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QSPR modeling of vitrification temperatures for polyarylene oxides
Journal of Structural Chemistry, 2004Prediction of the vitrification temperatures of polyarylene oxides based on optimization of the local invariant correlation weights of molecular graphs for the test sample is statistically characterized by n = 18, r = 0.9288, s = 12.8°C, F = 100.
A. A. Toropov +5 more
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Nano-QSPR Modelling of Carbon-Based Nanomaterials Properties
Current Topics in Medicinal Chemistry, 2015Evaluation of chemical and physical properties of nanomaterials is of critical importance in a broad variety of nanotechnology researches. There is an increasing interest in computational methods capable of predicting properties of new and modified nanomaterials in the absence of time-consuming and costly experimental studies.
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QSPR ensemble modelling of alkaline-earth metal complexation
Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2012QSPR ensemble modeling of the stability constant log K of the complexes of Mg2+, Ca2+, Sr2+ and Ba2+ with diverse 273 (Mg2+), 284 (Ca2+), 147 (Sr2+) and 198 (Ba2+) organic ligands in water for the M2+ + L = (M2+)L equilibrium at 298 K and an ionic strength 0.1 M has been performed.
Solovyev, Vitaly +3 more
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Modeling of pure compounds surface tension using QSPR
Fluid Phase Equilibria, 2013Abstract A theoretical method for predicting the surface tension of pure liquid compounds at 25 °C from their molecular structure is presented. A back propagation artificial neural network algorithm was used to select the appropriate functional groups and investigate their contribution to the surface tension property.
Tareq A. Albahri, Dalal A. Alashwak
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Integrated QSPR—Pharmacodynamic Model of Genomic Effects of Several Corticosteroids
Journal of Pharmaceutical Sciences, 2003The results from a quantitative structure-property relationship (QSPR) model was integrated into a fifth-generation pharmacokinetic/pharmacodynamic (PK/PD) model of corticosteroid receptor/gene-mediated effects. The proposed model was developed using previously reported tyrosine aminotransferase (TAT) activity data following a 50 mg/kg intravenous dose
Donald E, Mager +2 more
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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 with curvilinear regression modeling and topological indices
2019Summary: Topological indices are the real number of a molecular structure obtained via molecular graph \(G\). Topological indices are used for QSPR, QSAR and structural design in chemistry, nanotechnology, and pharmacology. Moreover, physicochemical properties such as the boiling point, the enthalpy of vaporization, and stability can be estimated by ...
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The biofilm life cycle: expanding the conceptual model of biofilm formation
Nature Reviews Microbiology, 2022Karin Sauer +2 more
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