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Contemporary Mathematics
This study advances the prediction of anti-cancer drug properties by integrating machine learning regression techniques with topological indices derived from hydrogen-depleted molecular graphs.
Simran Kour, Ravi Sankar J.
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This study advances the prediction of anti-cancer drug properties by integrating machine learning regression techniques with topological indices derived from hydrogen-depleted molecular graphs.
Simran Kour, Ravi Sankar J.
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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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Caco-2 cell permeability vs human gastro-intestinal absorption: QSPR analysis
2000The aim of this study is to elucidate quantitative structure-permeability relationship (QSPR) of various organic molecules through Caco-2 cells, and to ascertain the relationship between gastrointestinal (GI) absorption in humans and Caco-2 cell permeability. Caco-2 cell permeability and human GI absorption data were obtained from the literature.
S, Ren, E J, Lien
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Polycyclic aromatic compounds (Print)
The entropy of the chemical graph primarily measures the complexity of chemical structures. In this study, Shannon’s entropy approach was utilized to calculate entropies for chemical graphs with degree-based topological indices, predicting the ...
Mehri Hasani, Masoud Ghods
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The entropy of the chemical graph primarily measures the complexity of chemical structures. In this study, Shannon’s entropy approach was utilized to calculate entropies for chemical graphs with degree-based topological indices, predicting the ...
Mehri Hasani, Masoud Ghods
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On Neighborhood Eccentricity-Based Topological Indices with QSPR Analysis of PAHs Drugs
Measurement: Interdisciplinary Research and PerspectivesThis article examines newly introduced eccentricity topological descriptors that are used to analyze the structures of polycyclic aromatic hydrocarbons.
Shahid Zaman +3 more
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QSPR-Analysis of Certain Molecular Descriptors
Molecular descriptor is a number associated with the molecular graph. The applications ofmolecular descriptors in predicting the physcio-chemico properties of chemical compoundsframed a remarkable benchmark in the field of mathematical chemistry. In this paper, F-Somborindex(FSLI), sum connectivity Gourava index(SCGI), product connectivity Gouravaindex(openaire +1 more source
Global Performance and Trend of QSAR/QSPR Research: A Bibliometric Analysis
Molecular Informatics, 2014AbstractA bibliometric analysis based on the Science Citation Index Expanded was conducted to provide insights into the publication performance and research trend of quantitative structure‐activity relationship (QSAR) and quantitative structure‐property relationship (QSPR) from 1993 to 2012.
Li, Li, Jianxin, Hu, Yuh-Shan, Ho
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QSPR Analysis of Boiling Point of Chemical Compounds
2002A selected data mining methods have been developed to model the relationships between the structure of organic compounds and their properties. Molecular graph descriptors represent valuable structural descriptors that can be used with success in developing QSPR model. In this study we have used: four valance molecular connectivity indices (1χv, 2χv,3χv,
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Extension of adjacency matrix in QSPR analysis
Chemometrics and Intelligent Laboratory Systems, 2023Parikshit Das +3 more
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QSAR and QSPR Model Interpretation Using Partial Least Squares (PLS) Analysis
Current Computer Aided-Drug Design, 2012Carefully developed quantitative structure-activity and structure-property relationship models contain detailed information regarding how differences in the molecular structure of compounds correlate with differences in the observed biological or other physicochemical properties of those compounds.
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