High-Resolution Mass Spectrometry Analysis of Legacy and Emerging PFAS in Oilfield Environments: Occurrence, Source, and Toxicity Assessment. [PDF]
ToxicsSun X.
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Chemical significance and degeneracy of weighted degree-based topological descriptor second Davan index for octane isomers and computation of certain nanostructures. [PDF]
Sci RepSwapna BS +4 more
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Eccentric sombor index of graphs and its role in the structure-property relationship analysis of polycyclic aromatic compounds. [PDF]
Sci RepKhaji B, Hanif S, Arathi Bhat K.
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A QSPR study of coronary artery disease drugs using eccentricity-based indices. [PDF]
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Information-theoretic entropy and topological descriptor analysis of tin oxide (SnO₂) for structural and property prediction. [PDF]
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Effect of Molecular Descriptors on the Development of Machine Learning Models for the Prediction of Yield Sooting Index. [PDF]
ACS OmegaWang QD +6 more
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Topological Indices and QSPR Analysis of NSAID Drugs
Polycyclic Aromatic Compounds, 2023We were motivated to examine the quantitative structure–property relationships (QSPR) of nonsteroidal anti-inflammatory drugs (NSAIDs) by prior work on medicines. To do this, we made use of topological indices and analyzed the data (NSAIDs).
Leena Rosalind Mary Gnanaraj +2 more
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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 ...
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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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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.
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