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An Epistemological Analysis of QSPR/QSAR Models
2011Computer sciences have deeply changed the way by which we make science or produce knowledge. With the era of computers and the development of computer science, quantum chemists were among the first scientists to explore the potentialities of the new tool, and even to collaborate in its development.
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Pharmacological Activity and Membrane Interactions of Antiarrhythmics: 4D-QSAR/QSPR Analysis
Pharmaceutical Research, 1998This study was done to explore the relationships of both macroscopic and molecular level physicochemical properties to in-vivo antiarrhythmic activity and interactions with phospholipid membranes for a set of cationic-amphiphilic analogs.The 4D-QSAR method, recently developed by Hopfinger and co-workers (1), was employed to establish 3D-QSAR/QSPR ...
C D, Klein, A J, Hopfinger
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International Journal of Quantum Chemistry
The topological indices are reported to be very useful in various QSPR studies as these indices can be utilized as a tool to predict the physicochemical properties of a diverse set of chemical compounds.
Monjit Chamua, J. Buragohain, A. Bharali
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The topological indices are reported to be very useful in various QSPR studies as these indices can be utilized as a tool to predict the physicochemical properties of a diverse set of chemical compounds.
Monjit Chamua, J. Buragohain, A. Bharali
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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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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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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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