Results 221 to 230 of about 11,635 (258)
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2015
QSAR/QSPR analysis started with different classical approaches constituting the core concept of predictive modeling analysis in the context of structure–activity relationships. Such classical techniques have been based on various postulates and hypotheses.
Kunal Roy +2 more
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QSAR/QSPR analysis started with different classical approaches constituting the core concept of predictive modeling analysis in the context of structure–activity relationships. Such classical techniques have been based on various postulates and hypotheses.
Kunal Roy +2 more
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y-Randomization and Its Variants in QSPR/QSAR
Journal of Chemical Information and Modeling, 2007y-Randomization is a tool used in validation of QSPR/QSAR models, whereby the performance of the original model in data description (r2) is compared to that of models built for permuted (randomly shuffled) response, based on the original descriptor pool and the original model building procedure. We compared y-randomization and several variants thereof,
Christoph Rücker +2 more
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Modified Connectivity Indices and Their Application to QSPR Study
Journal of Chemical Information and Computer Sciences, 2003A modified adjacency matrix was developed to delineate the chemical graph of a compound, in which the element a(ii) along the diagonal of the matrix reflects the numbers of the lone-pair electrons and pi bonds of the ith atom, and the off-diagonal element a(ij) of the matrix characterizes whether the jth non-hydrogen atom is bonded to the ith non ...
Chunsheng Yang, Chongli Zhong
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A New Topological Index for QSPR of Alkanes
Journal of Chemical Information and Computer Sciences, 1998A new topological index Xu based on the adjacency matrix A and the distance matrix D is derived in this paper. The index, which is very simple to calculate and also has good discrimination of alkane isomers, is used to correlate with the selected physicochemical properties of a wide range of alkanes.
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QSPR i QSAR supstituiranih ftalimida
1999U ovome radu provedena su QSPR i QSAR istraživanja nekoliko nizova supstituiranih ftalimida, od kojih je većina pripremljena na našem fakultetu.Koristeći topologijske indekse i razne fizičko-kemijske parametre kao parametre aktivnosti dobiveni su značajni QSPR iQSAR modeli koji predviđaju aktivnost nekih novih ftalimida.
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2013
The main goals of our study were 1) modification and adaptation of the SiRMS-approach to QSPR-analysis of mixtures of compounds, 2) its application to the analysis of the boiling and condensation temperatures of various binary mixtures. The rigorous external validation shows that the obtained models are well-suitable (accuracy of ??7 ??) for the gap ...
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The main goals of our study were 1) modification and adaptation of the SiRMS-approach to QSPR-analysis of mixtures of compounds, 2) its application to the analysis of the boiling and condensation temperatures of various binary mixtures. The rigorous external validation shows that the obtained models are well-suitable (accuracy of ??7 ??) for the gap ...
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2011
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QSAR/QSPR Modeling: Introduction
2015Development of predictive quantitative structure–activity relationship (QSAR) models plays a significant role in the design of purpose-specific fine chemicals including pharmaceuticals. Considering the wide application of different types of chemicals in human life, QSAR modeling is a useful tool for prediction of biological activity, physicochemical ...
Kunal Roy +2 more
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