Search results for "Linear Model"

Interalveolar pores increase in aging and severe airway obstruction

2021

Postoperative non-invasive assessment of pulmonary vascular resistance using Doppler echocardiography.

2011

Non-invasive monitoring of pulmonary vascular resistance (PVR) in postoperative cardiac surgery patients might be useful, particularly for management of pulmonary hypertension. For this purpose, we sought to assess Doppler echocardiography in the intensive care setting. In 73 patients, hemodynamics was measured using both, invasive gold standard (pulmonary artery catheter), and non-invasively by Doppler echocardiography. Four Doppler parameters: (1) tricuspid regurgitant velocity/time-velocity-integral of right ventricular outflow tract (TRV/VTI(RVOT)), (2) tricuspid annular systolic velocity (S'), (3) tricuspid annular strain, and (4) tricuspid annular strain rate, were compared with invas…

Dynamics of closed ecosystems described by operators

2014

Abstract We adopt the so-called occupation number representation , originally used in quantum mechanics and recently adopted in the description of several classical systems, in the analysis of the dynamics of some models of closed ecosystems. In particular, we discuss two linear models, for which the solution can be found analytically, and a nonlinear system, for which we produce numerical results. We also discuss how a dissipative effect could be effectively implemented in the model.

Biopartitioning micellar chromatoraphy to predict blood to lung, blood to liver, blood to fat and blood to skin partition coefficients of drugs

2009

[EN] Biopartitioning micellar chromatography (BMC), a mode of micellar liquid chromatography that uses micellar mobile phases of Brij35 in adequate experimental conditions, has demonstrated to be useful in mimicking the drug partitioning process into biological systems. In this paper, the usefulness of BMC for predicting the partition coefficients from blood to lung, blood to liver. blood to fat and blood to skin is demonstrated. PLS2 and multiple linear regression (MLR) models based on BMC retention data are proposed and compared with other ones reported in bibliography. The proposed models present better or similar descriptive and predictive capability. (C) 2008 Elsevier B.V. All rights r…

Quantitative structure-activity relationships for the toxicity of organophosphorus and carbamate pesticides to the Rainbow trout Onchorhyncus mykiss.

2006

This study has investigated the development of quantitative structure-activity relationships (QSARs) for the toxicity to rainbow trout Onchorhyncus mykiss Walbaum of 75 organophosphorus and carbamate pesticides. The toxicity data were obtained from an openly available toxicological database and were selected to be representative of a single endpoint. A large number of physicochemical and structural descriptors were calculated for the pesticides. QSAR models were developed using multiple linear regression and partial least-squares analyses. Following the removal of a small number of outliers, predictive QSARs were developed on small numbers of mechanistically relevant descriptors. Applying m…

Reliability of the capacity factor at zero micellar concentration and the solute-micelle association constant estimates by micellar liquid chromatogr…

1997

In micellar liquid chromatography, MLC, the hydrophobicity of a compound is the predominant effect on its retention and interaction with micelles. The capacity factors at zero micellar concentration, k(m), and the solute-micelle association constants, KAM- have recently been used as the hydrophobicity index of compounds and are important in QSAR studies. These parameters could be estimated (by regression) from the (k,[M]) data, where k is the capacity factor and [M] the surfactant concentration minus the critical micelle concentration. km and KAM are usually obtained from the intercept and slope, respectively, of the plot 1/k vs. [M]. In spite of the general use of this equation, the reliab…

Protein linear indices of the ‘macromolecular pseudograph α-carbon atom adjacency matrix’ in bioinformatics. Part 1: Prediction of protein stability …

2005

Abstract A novel approach to bio-macromolecular design from a linear algebra point of view is introduced. A protein’s total (whole protein) and local (one or more amino acid) linear indices are a new set of bio-macromolecular descriptors of relevance to protein QSAR/QSPR studies. These amino-acid level biochemical descriptors are based on the calculation of linear maps on R n [ f k ( x m i ) : R n → R n ] in canonical basis. These bio-macromolecular indices are calculated from the kth power of the macromolecular pseudograph α-carbon atom adjacency matrix. Total linear indices are linear functional on R n . That is, the kth total linear indices are linear maps from R n to the scalar R [ f k …

Predicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs

2006

Existing Trichomonas vaginalis therapies are out of reach for most trichomoniasis people in developing countries and, where available, they are limited by their toxicity (mainly in pregnant women) and their cost. New antitrichomonal agents are needed to combat emerging metronidazole-resistant trichomoniasis and reduce the side effects associated with currently available drugs. Toward this end, atom-based bilinear indices, a new TOMOCOMD-CARDD molecular descriptor, and linear discriminant analysis (LDA) were used to discover novel, potent, and non-toxic lead trichomonacidal chemicals. Two discriminant functions were obtained with the use of non-stochastic and stochastic atom-type bilinear in…

Event-based criteria in GT-STAF information indices: theory, exploratory diversity analysis and QSPR applications

2012

Versatile event-based approaches for the definition of novel information theory-based indices (IFIs) are presented. An event in this context is the criterion followed in the "discovery" of molecular substructures, which in turn serve as basis for the construction of the generalized incidence and relations frequency matrices, Q and F, respectively. From the resultant F, Shannon's, mutual, conditional and joint entropy-based IFIs are computed. In previous reports, an event named connected subgraphs was presented. The present study is an extension of this notion, in which we introduce other events, namely: terminal paths, vertex path incidence, quantum subgraphs, walks of length k, Sach's subg…

Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for Tetrahymena pyriformis contaminant identification in…

2016

In this article, the modeling of inhibitory grown activity against Tetrahymena pyriformis is described. The 0-2D Dragon descriptors based on structural aspects to gain some knowledge of factors influencing aquatic toxicity are mainly used. Besides, it is done by some enlarged data of phenol derivatives described for the first time and composed of 358 chemicals. It overcomes the previous datasets with about one hundred compounds. Moreover, the results of the model evaluation by the parameters in the training, prediction and validation give adequate results comparable with those of the previous works. The more influential descriptors included in the model are: X3A, MWC02, MWC10 and piPC03 wit…