Search results for "Linear Model"
showing 10 items of 598 documents
Atom-based Stochastic and non-Stochastic 3D-Chiral Bilinear Indices and their Applications to Central Chirality Codification
2006
Abstract Non-stochastic and stochastic 2D bilinear indices have been generalized to codify chemical structure information for chiral drugs, making use of a trigonometric 3D-chirality correction factor. In order to evaluate the effectiveness of this novel approach in drug design we have modeled the angiotensin-converting enzyme inhibitory activity of perindoprilate's σ-stereoisomers combinatorial library. Two linear discriminant analysis models, using non-stochastic and stochastic linear indices, were obtained. The models had shown an accuracy of 95.65% for the training set and 100% for the external prediction set. Next the prediction of the σ-receptor antagonists of chiral 3-(3-hydroxypheny…
Characterization of Iron−Carbonyl-Protected Gold Clusters
2009
Ligand-stabilized nanometer-sized gold particles are interesting building blocks for molecular electronics, precursors for catalysts, optical labels for biomolecules and diagnosis, and potential nontoxic carriers for therapeutics. In this work we characterize for the first time, by means of near-infrared and Raman spectroscopy and time-dependent density functional calculations, gold clusters protected with iron-carbonyl ligands, such as {Au(22)[Fe(CO)(4)](12)}(6-) shown in the figure. Surprisingly, our results show that these novel compounds bear many analogues to another, well-studied, class of gold clusters, namely those of thiolate-monolayer-protected gold clusters. Our work adds a new d…
Effect of beta-lactoglobulin polymorphism on milk-related traits of dairy ewes analysed by a repeated measures design.
2000
Among specific genes that may affect economically important traits in sheep, the β-lactoglobulin (LGB) locus has been extensively studied. Polymorphism has been detected in several breeds, but studies of the effect of LGB alleles on milk production traits have given conflicting results. Some found that LGB polymorphism significantly affects milk yield (Bolla et al. 1989; Herget et al. 1995; Fraghì et al. 1996), fat and protein content (Garzon & Martínez 1992; Giaccone et al. 1997; Kukovics et al. 1998), only fat content (Pirisi et al. 1998) and cheese yield and composition (Di Stasio et al. 1997; Rampilli et al. 1997). However, other studies failed to detect any effect of the gene on mi…
Infanticide in the evolution of reproductive synchrony: effects on reproductive success.
2007
Synchronous breeding in animals and plants has stimulated both a theoretical and empirical examination of the possible benefits of active synchronization. The selective pressures of predation and infanticide are the strongest candidates proposed to explain the evolution of reproductive synchrony. Alternatively, breeding asynchronously with conspecifics may ensure a greater availability of resources per breeder. However, the possible fitness benefits resulting from active asynchronization have not yet received attention in evolutionary ecology. Here we present a hypothesis, based on a graphical model, illustrating the costs and benefits of the two modes of reproduction. We tested the hypothe…
Inhibition of tumor lactate oxidation: consequences for the tumor microenvironment.
2011
Abstract Background and purpose Tumor cells are recognized as being highly glycolytic. However, recently it was suggested that lactate produced in hypoxic tumor areas may be taken up by the monocarboxylate transporter MCT1 and oxidized in well-oxygenated tumor parts. Furthermore, it was shown that inhibition of lactate oxidation using the MCT1 inhibitor α-cyano-hydroxycinnamate (CHC) can radio-sensitize tumors possibly by forcing a switch from lactate oxidization to glycolysis in oxygenated cells, which in turn improves tumor oxygenation and indirectly kills radio-resistant hypoxic tumor cells from glucose starvation. Material and methods To provide direct evidence for the existence of a ta…
Origin and correction of the deviations in retention times at increasing flow rate with Chromolith columns.
2010
Chromoliths can be used at flow rates beyond those feasible for conventional microparticulate packed columns. Ideally, the plots of the retention time versus the inverse of delivered flow rate should exhibit y-intercept of zero. However, significant positive deviations correlating with the solute polarity were observed for several compounds chromatographed with a Chromolith column, owing to the increased system pressure. Consequently, the dead time marker exhibits a smaller deviation, making the retention factors depend on the flow rate. Chromoliths are made of a silica-based monolith encapsulated within a PEEK tube, and should suffer larger stress with pressure than stainless steel columns…
Predictability and prediction of lowest observed adverse effect levels in a structurally heterogeneous set of chemicals
2005
A database of chronic lowest observed adverse effect levels (LOAELs) for 234 compounds, previously compiled from different sources (Toxicology Letters79, 131-143 (1995)), was modelled using graph theoretical descriptors. This study reveals that data are not homogeneous. Only those data originating from the U.S. Environmental Protection Agency (EPA) reports could be well modelled by multilinear regression (MLR) and linear discriminant analysis (LDA). In contrast, data available from the specific procedures of the National Toxicology Program (NTP) database introduced noise and did not render good models either alone, or in combination with the EPA data.
Multivariate factor analysis of Girgentana goat milk composition
2005
The interpretation of the several variables that contribute to defining milk quality is difficult due to the high degree of correlation among them. In this case, one of the best methods of statistical processing is factor analysis, which belongs to the multivariate groups; for our study this particular statistical approach was employed. A total of 1485 individual goat milk samples from 117 Girgentana goats, were collected fortnightly from January to July, and analysed for physical and chemical composition, and clotting properties. Milk pH and tritable acidity were within the normal range for fresh goat milk. Morning milk yield resulted 704 ± 323 g with 3.93 ± 1.23% and 3.…
Structural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans
2004
Multivariate models are reported that can predict the relative toxicity of compounds with severe environmental impact, namely polychloro dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs). Multiple linear regression analysis (MLR) and partial least square projections of latent variables (PLS) show the usefulness of graph-theoretical descriptors, mainly topological charge indices (TCIs), in these series. The general trends of the group are correctly reproduced and better results are presented than have previously been published. In general, the more toxic compounds exhibit more symmetric molecular structures.
Assessing Frequency Domain Causality in Cardiovascular Time Series with Instantaneous Interactions
2009
Summary Background: The partial directed coherence (PDC) is commonly used to assess in the frequency domain the existence of causal relations between two time series measured in conjunction with a set of other time series. Although the multivariate autoregressive (MVAR) model traditionally used for PDC computation accounts only for lagged effects, instantaneous effects cannot be neglected in the analysis of cardiovascular time series. Objectives: We propose the utilization of an extended MVAR model for PDC computation, in order to improve the evaluation of frequency domain causality in the presence of zero-lag correlations among multivariate time series. Methods: A procedure for the identif…