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991.
The relevance of terms other than linear when deriving quantitative structure-activity relationship/quantitative structure-property relationship (QSAR/QSPR) models has been rarely considered so far. In this study, the impact of quadratic and interacting terms has been taken into account. The first effect of including such highly structured terms is a significant extension of the parametric domain that moves from the initial N to N(N + 3)/2 parameters. This substantial enlargement over the conventional linear boundaries involves a higher computational cost due to the increased combinatorial number of resulting theoretical QSAR/QSPR models. To face this issue, novel genetic-algorithm-based software, MGZ (multigenetic zooming), was developed and used for both variable selection and model building. To speed up the entire process of domain searching, MGZ was supported with multiple independent evolving populations and genetic storms to further QSAR/QSPR analyses. In addition, a novel fitness function was developed to score models on the basis of their inner predictive capability, assessed on the training set, structure complexity, and presence of nonlinear terms. The models were further validated by monitoring model redundancy and performing intensive randomization runs. The Selwood data set was used as a reference set to derive QSAR models. Furthermore, a QSPR study was conducted on the solubility data set of a large array of organic compounds. The results reported in the present paper demonstrate that our approach is successful in finding linear models, which are at least as good as the models previously derived using standard statistical approaches, and in deriving new nonlinear models with good statistical figures. 相似文献
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Jose Miguel Oliva Felicia Sáez Ignacio Ballesteros Alberto González Maria José Negro Paloma Manzanares Mercedes Ballesteros 《Applied biochemistry and biotechnology》2003,105(1-3):141-153
The filtrate from steam-pretreated poplar was analyzed to identify degradation compounds. The effect of selected compounds
on growth and ethanolic fermentation of the thermotolerant yeast strain Kluyveromyces marxianus CECT 10875 was tested. Several fermentations on glucose medium, containing individual inhibitory compounds found in the hydrolysate,
were carried out. The degree of inhibition on yeast strain growth and ethanolic fermentation was determined. At concentrations
found in the prehy-drolysate, none of the individual compounds significantly affected the fermentation. For all tested compounds,
growth was inhibited to a lesser extent than ethanol production. Lower concentrations of catechol (0.96 g/L) and 4-hydroxybenzaldehyde
(1.02 g/L) were required to produce the 50% reduction in cell mass in comparison to other tested compounds. 相似文献
993.
Irradiation of 4-methyl-4-trichloromethyl-2,5-cyclohexadienones in amine solvents leads to the formation of the corresponding dichloromethyl cyclohexadienones by a process involving electron transfer from the amines to zwitterion intermediates. 相似文献
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Angelo VargasIvan Shnitko Alexandra TelekiStephen Weyeneth Sotiris E. PratsinisAlfons Baiker 《Applied Surface Science》2011,257(7):2861-2869
The efficiency of propylamino functionalization of magnetic silica-coated FeOx nanoparticles prepared by different methods, including coprecipitation and flame aerosol synthesis, has been evaluated by attenuated total reflection infrared spectroscopy (ATR-IR) combined with a specific surface reaction, thus revealing the availability of the grafted functional groups. Large differences in the population of reactive groups were observed for the investigated materials, underlining the tight relation between the structure of nanoparticles and their suitability for organic functionalization. The materials possessed different core structure, surface area, and porosity, as evidenced by transmission electron microscopy and nitrogen adsorption-desorption isotherms. Grafting of aminopropyl groups using a standard procedure based on reaction with (3-aminopropyl)trimethoxysilane as source of the propylamino groups was performed, followed by classical dry analysis methods to determine the specific concentration of the organic functional groups (in mmol g−1 of material). ATR-IR spectroscopy in a specially constructed reactor cell was applied as wet methodology to determine the chemically available amount of such functional groups, showing that the materials possess largely different loading capacity, with a variability of up to 70% in the chemical availability of the organic functional group. The amount of (3-aminopropyl)trimethoxysilane used for functionalization was optimized, thus reaching a saturation limit characteristic of the material. 相似文献
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A unifying method based on factorization properties is introduced for finding symmetries of quantum and classical superintegrable systems using the example of the Tremblay–Turbiner–Winternitz (TTW) model. It is shown that the symmetries of the quantum system can be implemented in a natural way to its classical version. Besides, by this procedure we get also other type of constants of motion depending explicitly on time that allow to find directly the motion of the system whose corresponding trajectories coincide with those obtained previously by using its symmetries. 相似文献
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