Results 161 to 170 of about 22,128,804 (198)
Some of the next articles are maybe not open access.
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.
openaire +1 more source
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,
openaire +2 more sources
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
openaire +2 more sources
A note on QSPR analysis of total Zagreb and total Randić İndices of octanes
2021Topological indices are important tools for QSPR researches. Wiener, Zagreb, and Randic indices are pioneers of topological indices as the most used topological indices in view of chemistry and chemical graph theory. These three topological indices have been used for modeling physical properties of octanes and other chemical molecules.
Cancan, Murat +5 more
openaire +3 more sources
QSPR analysis of the toxicity of aromatic compounds to the algae (Scenedesmus obliquus)
Chemosphere, 2007The quantitative structure-property relationship (QSPR) model was developed for the 50% effective inhibition concentration (48h - EC(50)) of 36 selected substituted benzenes for the algae Scenedesmus obliquus by the application of the Characteristic Root Index (CRI) model.
Melek Türker, Saçan +2 more
openaire +3 more sources
QSPR studies of PCBs by the combination of genetic algorithms and PLS analysis
Computers & Chemistry, 2001A hybrid approach that combines genetic algorithms (GA) with PLS analysis is proposed, and a modified cross-validation correlation coefficient (MCVR2) is used as fitness function. The method is applied to QSPR studies of PCBs, in comparison with class regression, and many better models are obtained for each property studied.
openaire +3 more sources
QSPR analysis of threshold of odor for the large number of heterogenic chemicals
Molecular Diversity, 2017Quantitative structure-property relationships for odor thresholds based on representation of the molecular structure by the simplified molecular input-line entry system were established using the CORAL software. The total set of compounds with numerical data on the so-called arithmetic odor thresholds ([Formula: see text]) was distributed into the ...
Andrey A. Toropov +4 more
openaire +2 more sources
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 ...
openaire +2 more sources
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
openaire +1 more source
Extension of adjacency matrix in QSPR analysis
Chemometrics and Intelligent Laboratory Systems, 2023Parikshit Das +3 more
openaire +1 more source