A QSPR analysis of physical properties of antituberculosis drugs using neighbourhood degree-based topological indices and support vector regression [PDF]
HeliyonTopological indices are molecular descriptors used in QSPR modelling to predict the physicochemical properties of molecules. Topological indices are used in numerous applications in drug design.
Muhammad Shafii Abubakar +3 more
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Degree-based topological indices on anticancer drugs with QSPR analysis [PDF]
Heliyon, 2020 From last two to three decades, the world is facing the threat of finding treatment for Cancer. This disease is striking almost ten million people every year throughout the world.
M.C. Shanmukha +3 more
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Topological Descriptors of Colorectal Cancer Drugs and Characterizing Physical Properties Via QSPR Analysis [PDF]
International Journal of Analytical ChemistryTopological descriptors and QSPR analysis are statistical techniques that are highly beneficial for analyzing various physical and chemical characteristics of molecular graphs without necessitating expensive and time-consuming laboratory experiments. The
Sumiya Nasir
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Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis [PDF]
Scientific ReportsQuantitative structure-property relationship (QSPR) modeling has emerged as a pivotal tool in the field of medicinal chemistry and drug design, offering a predictive framework for understanding the correlation between chemical structure and ...
Micheal Arockiaraj +4 more
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HeliyonNew developments in the field of chemical graph theory have made it easier to comprehend how chemical structures relate to the graphs that underlie them on a more profound level using the ideas of classical graph theory.
Nadeem Ul Hassan Awan +4 more
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A QSPR analysis and curvilinear regression models for various degree-based topological indices: Quinolone antibiotics [PDF]
HeliyonTopological indices play an essential role in defining a chemical compound numerically and are widely used in QSPR/QSAR analysis. Using this analysis, physicochemical properties of the compounds and the topological indices are studied.
B. Kirana, M.C. Shanmukha, A. Usha
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BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis. [PDF]
PLoS ONE, 2016 The reliability of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models is often difficult to assess due to the problems of accessing the tools and data used to build the models.
Marta Enciso +3 more
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QSPR Analysis of Drugs for Treatment of Schizophrenia Using Topological Indices [PDF]
ACS Omega, 2023 Schizophrenia is a chronic psychotic disorder characterized primarily by cognitive deficits. Drugs and therapies are helpful in managing the symptoms, mostly with long-term compliance. There is a pressing need to design more efficient drugs with fewer adverse effects.
Xiujun Zhang +5 more
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Locating and Multiplicative Locating Indices of Graphs with QSPR Analysis [PDF]
Journal of Mathematics, 2021 In this paper, by introducing a new version of locating indices called multiplicative locating indices, we compute exact values of these indices on well-known families of graphs and graphs obtained by some operations. Also, we determine the importance of
Suha Wazzan, Anwar Saleh
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Degree-Based Topological Indices and QSPR Analysis of Antituberculosis Drugs
Journal of Chemistry, 2022 A topological index of graph G is a numerical quantity which describes its topology. If it is applied to molecular structure of a chemical compounds, then it reflects the theoretical properties of the chemical compounds.
Mr. Adnan +3 more
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