scholarly journals Quantitative structure-property relationship (QSPR) model for predicting acidities of ketones

2012 ◽  
Vol 03 (01) ◽  
pp. 49-57 ◽  
Author(s):  
Yunyun Yuan ◽  
Philip D. Mosier ◽  
Yan Zhang
Keyword(s):  
Quantitative Structure ◽  
Structure Property ◽  
Qspr Model ◽  
Quantitative Structure Property Relationship ◽  
Property Relationship ◽  
Structure Property Relationship

scholarly journals Quantitative structure-property relationship study on the determination of binding constant by fluorescence quenching

2009 ◽  
Vol 7 (1) ◽  
pp. 59-65 ◽  
Author(s):  
Huitao Liu ◽  
Yingying Wen ◽  
Feng Luan ◽  
Yuan Gao ◽  
Yun Guo ◽  
...  
Keyword(s):  
Binding Constant ◽  
Statistical Parameter ◽  
Binding Constants ◽  
Structural Factors ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qspr Model ◽  
Quantitative Structure Property Relationship ◽  
Property Relationship ◽  
Structure Property Relationship

AbstractModels to predict binding constant (logK) to bovine serum albumin (BSA) should be very useful in the pharmaceutical industry to help speed up the design of new compounds, especially as far as pharmacokinetics is concerned. We present here an extensive list of logK binding constants for thirty-five compounds to BSA determined by florescence quenching from the literature. These data have allowed us the derivation of a quantitative structure-property relationship (QSPR) model to predict binding constants to BSA of compounds on the basis of their structure. A stepwise multiple linear regression (MLR) was performed to build the model. The statistical parameter provided by the MLR model (R = 0.9200, RMS = 0.3305) indicated satisfactory stability and predictive ability for the model. Using florescence quenching spectroscopy, we also experimentally determined the binding constants to BSA for two bioactive components in traditional Chinese medicines. Using the proposed model it was possible to predict the binding constants for each, which were in good agreement with the experimental results. This QSPR approach can contribute to a better understanding of structural factors of the compounds responsible for drug-protein interactions, and be useful in predicting the binding constants of other compounds.

Predicting Gas Chromatographic Retention Time of Polychlorinated Dibenzo-p-Dioxins from Molecular Structure

2002 ◽  
Vol 216 (4) ◽  
Author(s):  
Eduardo J. Delgado ◽  
Adelio Matamala ◽  
Joel B. Alderete
Keyword(s):  
Molecular Structure ◽  
Retention Time ◽  
Chromatographic Retention ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qspr Model ◽  
Quantitative Structure Property Relationship ◽  
Property Relationship ◽  
Structure Property Relationship

A quantitative structure-property relationship (QSPR) model is developed to correlate the gas chromatographic retention time of polychlorinated dibenzo-

scholarly journals Artificial Neural Network and Support Vector Regression Applied in Quantitative Structure-property Relationship Modelling of Solubility of Solid Solutes in Supercritical CO2

2020 ◽  
Vol 69 (11-12) ◽  
pp. 611-630
Author(s):  
Mohammed Moussaoui ◽  
Maamar Laidi ◽  
Salah Hanini ◽  
Mohamed Hentabli
Keyword(s):  
Support Vector ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qspr Model ◽  
Quantitative Structure Property Relationship ◽  
Qsar Studies ◽  
Property Relationship ◽  
Proposed Model ◽  
Structure Property Relationship ◽  
Better Than

In this study, the solubility of 145 solid solutes in supercritical CO<sub>2</sub> (scCO<sub>2</sub>) was correlated using computational intelligence techniques based on Quantitative Structure-Property Relationship (QSPR) models. A database of 3637 solubility values has been collected from previously published papers. Dragon software was used to calculate molecular descriptors of 145 solid systems. The genetic algorithm (GA) was implemented to optimise the subset of the significantly contributed descriptors. The overall average absolute relative deviation MAARD of about 1.345 % between experimental and calculated values by support vector regress SVR-QSPR model was obtained to predict the solubility of 145 solid solutes in supercritical CO<sub>2</sub>, which is better than that obtained using ANN-QSPR model of 2.772 %. The results show that the developed SVR-QSPR model is more accurate and can be used as an alternative powerful modelling tool for QSAR studies of the solubility of solid solutes in supercritical carbon dioxide (scCO<sub>2</sub>). The accuracy of the proposed model was evaluated using statistical analysis by comparing the results with other models reported in the literature.

Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives

2018 ◽  
Vol 21 (7) ◽  
pp. 533-542 ◽  
Author(s):  
Neda Ahmadinejad ◽  
Fatemeh Shafiei ◽  
Tahereh Momeni Isfahani
Keyword(s):  
Thermodynamic Properties ◽  
Predictive Ability ◽  
Total Sample ◽  
Basis Sets ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantitative Structure Property Relationship ◽  
Chemical Structures ◽  
Property Relationship ◽  
Structure Property Relationship

Aim and Objective: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors. Materials and Methods: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree–Fock level of theory and 3-21G basis sets by Gaussian 09. Results: The appropriate descriptors for the studied properties are computed and optimized by the genetic algorithms (GA) and multiple linear regressions (MLR) method among the descriptors derived from the Dragon software. Leave-One-Out Cross-Validation (LOOCV) is used to evaluate predictive models by partitioning the total sample into training and test sets. Conclusion: The predictive ability of the models was found to be satisfactory and could be used for predicting thermodynamic properties of camptothecin derivatives.

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