Results 81 to 90 of about 329 (132)

Lower bounds for the Zagreb indices of trees with given total domination number and its applications in QSPR studies of alkanes

Scientific Reports
Understanding the relationship between molecular structure and physicochemical properties is a central problem in mathematical chemistry and molecular informatics.
Merin Manuel, A. Parthiban
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Domination topological properties of polyhydroxybutyrate and polycaprolactone with QSPR analysis [PDF]

Nanosystems: Physics, Chemistry, Mathematics, 2021
Hanan Ahmed, Anwar Alwardi, Suha A. Wazzan   +2 more
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QSPR graph model to explore physicochemical properties of potential antiviral drugs of dengue disease through novel coloring-based topological indices

Frontiers in Chemistry
Dengue is a viral disease transmitted to humans through mosquito bites. Researchers have investigated various drugs with potential antiviral properties against it. Some of the promising antiviral drugs include UV-4B (N-9-methoxynonyl-1-deoxynojirimycin),
C. Yogalakshmi, B. J. Balamurugan
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Predictive performance and QSPR analysis of SARS-CoV-2 and tuberculosis drugs using distance-based topological descriptors

Scientific Reports
Topological descriptors from molecular graphs are crucial in quantitative structure–property relationship (QSPR) analysis, linking structure to physicochemical and biological properties. This work studies the detour distance-based index, Detour Eccentric
Supriya, Radha Rajamani Iyer
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A note on QSPR analysis of 3-total Wiener Polarity Index

, 2021
Aldemir, Mehmet Şerif, Çiftçi, İdris, Ediz, Süleyman, Soygüder, Süleyman, Cancan, Murat   +4 more
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QSPR-analysis of amino acids with fuzzy Topological indices

International Journal of Statistics and Applied Mathematics
Hanumantha Reddy DT, K Raja Sekhara Reddy, Sunilkumar M Hosamani   +2 more
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QSPR ANALYSIS OF CERTAIN ANTI-HIV DRUGS

South East Asian J. of Mathematics and Mathematical Sciences, 2022
 A 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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QSPR Analysis of Flash Points

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, Ruslan Petrukhin, Ritu Jain, Mati Karelson   +3 more
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Analysis and refinement of the targeted QSPR method

Computers & Chemical Engineering, 2008
Abstract 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, Neima Brauner, Georgi St. Cholakov, Roumiana P. Stateva, Wolfgang Marquardt, Mordechai Shacham   +5 more
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QSPR analysis of fluorophilicity for organic compounds

Journal of Fluorine Chemistry, 2007
Abstract 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, Pablo R. Duchowicz, Miguel A. Sanservino, Francisco M. Fernández, Eduardo A. Castro   +4 more
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