Results 161 to 170 of about 25,271,406 (229)
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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 ...
P. Noah Antony Daniel Renai +2 more
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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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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.
A R, Katritzky +3 more
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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.
A R, Katritzky +3 more
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QSPR analysis of fluorophilicity for organic compounds
Journal of Fluorine Chemistry, 2007Abstract 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 +4 more
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Polycyclic aromatic compounds (Print), 2023
Topological indices (TIs) have several biological applications in the treatment of blood cancer. TIs can be used to predict the efficacy of drugs in cancer treatment by providing information about the molecular structures of the drugs and their related ...
Shahid Zaman +3 more
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Topological indices (TIs) have several biological applications in the treatment of blood cancer. TIs can be used to predict the efficacy of drugs in cancer treatment by providing information about the molecular structures of the drugs and their related ...
Shahid Zaman +3 more
semanticscholar +1 more source
Rank-based ant system method for non-linear QSPR analysis: QSPR studies of the solubility parameter
SAR and QSAR in Environmental Research, 2012The solubility parameter (δ) plays a unique role in the development of stable pharmaceutical formulations for assessing phase segregation during product synthesis. Understanding this parameter helps to determine how a drug substance will behave when processed or when dosed in vivo. The aim of this work was to develop a novel comprehensive yet rapid and
M, Bagheri, A, Golbraikh
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Analysis and refinement of the targeted QSPR method
Computers & Chemical Engineering, 2008Abstract 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 +5 more
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On QSPR analysis of glaucoma drugs using machine learning with XGBoost and regression models
Comput. Biol. MedicineGlaucoma is an irreversible, progressive, degenerative eye disorder arising because of increased intraocular pressure, resulting in eventual vision loss if untreated. The QSPR relates, mathematically, by employing various algorithms, a specified property
Lina Huang +4 more
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Polycyclic aromatic compounds (Print), 2023
Degree-based topological indices are very useful tools to model and characterize the molecular structure of drugs in order to predict their physicochemical properties without going into laborious and time-consuming laboratory experiments.
Abdul Hakeem +3 more
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Degree-based topological indices are very useful tools to model and characterize the molecular structure of drugs in order to predict their physicochemical properties without going into laborious and time-consuming laboratory experiments.
Abdul Hakeem +3 more
semanticscholar +1 more source
Comput. Biol. Medicine
Brain tumors pose a significant health challenge due to their aggressive nature, complex structure, and often poor prognosis. They can be categorized as benign or malignant, with gliomas being the most prevalent and deadly form.
A. Mahboob +3 more
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Brain tumors pose a significant health challenge due to their aggressive nature, complex structure, and often poor prognosis. They can be categorized as benign or malignant, with gliomas being the most prevalent and deadly form.
A. Mahboob +3 more
semanticscholar +1 more source