Linear models for structure prediction
نویسنده
چکیده
منابع مشابه
In-silico prediction of Cellular Responses to Polymeric Biomaterials from Their Molecular Descriptors
In this work quantitative structure activity relationship (QSAR) methodology was applied for modeling and prediction of cellular response to polymers that have been designed for tissue engineering. After calculation and screening of molecular descriptors, linear and nonlinear models were developed by using multiple linear regressions (MLR) and artificial neural network (ANN) methods. The root m...
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In this work some quantitative structure activity relationship models were developed for prediction of three bioenvironmental parameters of 28 volatile organic compounds, which are used in assessing the behavior of pollutants in soil. These parameters are; half-life, non dimensional effective degradation rate constant and effective Péclet number in two type of soil. The most effective descripto...
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Toxicity of 38 aliphatic carboxylic acids was studied using non-linear quantitative structure-toxicityrelationship (QSTR) models. The adaptive neuro-fuzzy inference system (ANFIS) was used to construct thenonlinear QSTR models in all stages of study. Two ANFIS models were developed based upon differentsubsets of descriptors. The first one used log ow K and LUMO E as inputs and had good predicti...
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In this study, quantitative structure-retention relationship (QSRR) methodology employed for modeling of the retention times of 16 banned pesticides in nano-liquid chromatography (nano-LC) column. Genetic algorithm-multiple linear regression (GA-MLR) method employed for developing global and consensus QSRR models. The best global GA-MLR model was established by adjusting GA parameters. Three de...
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The quantitative structure–property relationship (QSPR) method is used to develop the correlation between structures of crude oil hydrocarbons (80 compounds) and their boiling point and water solubility. Sub-structural molecular fragments (SMF) calculated from structure alone were used to represent molecular structures. A subset of the calculated fragments selected using stepwise regression (fo...
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