Results 191 to 200 of about 11,635 (258)
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Polycyclic aromatic compounds (Print), 2023
Reverse entropies are the molecular descriptors that describe the structures of chemical compounds. They are used in isomer discrimination, structure-property relationship, and structure-activity relations.
Muhammad Naeem +3 more
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Reverse entropies are the molecular descriptors that describe the structures of chemical compounds. They are used in isomer discrimination, structure-property relationship, and structure-activity relations.
Muhammad Naeem +3 more
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Application of QSPR to Mixtures
Journal of Chemical Information and Modeling, 2006AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Subhash Ajmani +3 more
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QSPR Using MOLGEN-QSPR: The Challenge of Fluoroalkane Boiling Points
Journal of Chemical Information and Modeling, 2004By means of the new software MOLGEN-QSPR, a multilinear regression model for the boiling points of lower fluoroalkanes is established. The model is based exclusively on simple descriptors derived directly from molecular structure and nevertheless describes a broader set of data more precisely than previous attempts that used either more demanding ...
Christoph Rücker +2 more
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QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points
Journal of Chemical Information and Computer Sciences, 2004MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input property values, to calculate the values of a broad pool of molecular descriptors, to establish QSPR ...
Christoph Rücker +2 more
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International Journal of Quantitative Structure-Property Relationships, 2020
Predictive modeling of the properties of polymers and polymeric materials is getting more attention, while it is still very complicated due to complexity of these materials. In this review, we discuss main applications of quantitative structure-property/activity relationships (QSPR/QSAR) methods for polymers published recently.
Bakhtiyor Rasulev +1 more
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Predictive modeling of the properties of polymers and polymeric materials is getting more attention, while it is still very complicated due to complexity of these materials. In this review, we discuss main applications of quantitative structure-property/activity relationships (QSPR/QSAR) methods for polymers published recently.
Bakhtiyor Rasulev +1 more
openaire +1 more source
Polycyclic aromatic compounds (Print), 2023
The topological indices provide quantitative structural characteristics of drug molecules that can be utilized to predict or establish correlations with the biological activity, physicochemical properties, and toxicity of the molecules. Such studies play
M. Arockiaraj, A. B. Greeni, A. Kalaam
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The topological indices provide quantitative structural characteristics of drug molecules that can be utilized to predict or establish correlations with the biological activity, physicochemical properties, and toxicity of the molecules. Such studies play
M. Arockiaraj, A. B. Greeni, A. Kalaam
semanticscholar +1 more source
QSPR modeling of hyperpolarizabilities
Journal of Molecular Modeling, 2007The polarizabilities and the first and second hyperpolarizabilities of 219 conjugated organic compounds are modeled by QSPR (quantitative structure activity relationship) based on a large pool of constitutional, topological, electronic and quantum chemical descriptors calculated by CODESSA Pro (comprehensive descriptors for structural and statistical ...
Alan R, Katritzky +3 more
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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.
Alan 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.
Alan R. Katritzky +3 more
openaire +2 more sources
Current Topics in Medicinal Chemistry, 2023
Quantitative Structure-Property Relationship (QSPR) employs mathematical and statistical methods to reveal quantitative correlations between the pharmacokinetics of compounds and their molecular structures, as well as their physical and chemical ...
Meilun Chen +7 more
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Quantitative Structure-Property Relationship (QSPR) employs mathematical and statistical methods to reveal quantitative correlations between the pharmacokinetics of compounds and their molecular structures, as well as their physical and chemical ...
Meilun Chen +7 more
semanticscholar +1 more source
QSPR Treatment of Solvent Scales
Journal of Chemical Information and Computer Sciences, 1999The results of the quantitative structure−property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented. The QSPR models for each of the scales are constructed using only theoretical descriptors.
Alan R. Katritzky +4 more
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