Sharif Digital Repository

In this work, the inhibitory activity of pyridine N-oxide derivatives against human severe acute respiratory syndrome (SARS) is predicted in terms of quantitative structure-activity relationship (QSAR) models. These models were developed with the aid of multivariate adaptive regression spline (MARS) and adaptive neuro-fuzzy inference system (ANFIS) combined with shuffling cross-validation technique. A shuffling MARS algorithm is utilized to select the most important variables in QSAR modeling and then these variables were used as inputs of ANFIS to predict SARS inhibitory activities of pyridine N-oxide derivatives. A data set of 119 drug-like compounds was coded with over hundred calculated... 

Multivariate curve resolution (MCR) and multivariate clustering methods along with other chemometric methods are proposed to improve the analysis of gas chromatography-mass spectrometry (GC-MS) fingerprints of secondary metabolites in citrus fruits peels. In this way, chromatographic problems such as baseline/background contribution, low S/N peaks, asymmetric peaks, retention time shifts, and co-elution (overlapped and embedded peaks) occurred during GC-MS analysis of chromatographic fingerprints are solved using the proposed strategy. In this study, first, informative GC-MS fingerprints of citrus secondary metabolites are generated and then, whole data sets are segmented to some... 

In this paper, nano/microstructured-conducting polypyrrole has been prepared on Cu/Au interdigital electrode surfaces by using constant potential amperometry technique. The Fe(II) ions were used as catalyst and X = ClO4 -, pTs-, Cl-, TCA-, DS-, DBS- was implemented as anion dopants. The morphologies of the films were investigated by field emission scanning electron microscope. A remarkable dependence was observed between the type of anion dopant and the morphology of polypyrrole (PPy). The sensing behavior of the PPy-X sensor has been studied toward acetone, methanol, ethanol, 1-propanol, 2-propanol, nitromethane, propylamine, pyridine, and gas mixtures of aliphatic alcohols. The responses... 

The present study was designed to search for metabolic biomarkers and their correlation with serum zinc in Crohn's disease patients. Crohn's disease (CD) is a form of inflammatory bowel disease that may affect any part of the gastrointestinal tract and can be difficult to diagnose using the clinical tests. Thus, introduction of a novel diagnostic method would be a major step towards CD treatment.Proton nuclear magnetic resonance spectroscopy ( 1H NMR) was employed for metabolic profiling to find out which metabolites in the serum have meaningful significance in the diagnosis of CD. CD and healthy subjects were correctly classified using random forest methodology. The classification model for... 

We introduce the concepts of cohering and decohering power of quantum channels. Using the axiomatic definition of the coherence measure, we show that the optimization required for calculations of these measures can be restricted to pure input states and hence greatly simplified. We then use two examples of this measure, one based on the skew information and the other based on the l1 norm; we find the cohering and decohering measures of a number of one-, two-, and n-qubit channels. Contrary to the view at first glance, it is seen that quantum channels can have cohering power. It is also shown that a specific property of a qubit unitary map is that it has equal cohering and decohering power in... 

The screen-printed gold electrode (SPGE) modified with the formation of self-assembly monolayer (SAM) of cysteine (Cys) on gold-nanoparticles (Au nano) was utilized for rapid and simultaneous determination of tetracycline and cefixime antibiotics by square wave voltammetry (SWV). Electrochemical investigation and characterization of the modified electrode was achieved using cyclic voltammetry (CV) and scanning electron microscopy (SEM). A principal component artificial neural network (PCANN) with three layer back-propagation network was utilized for the analysis of the voltammogram data. It is possible to simultaneously determine the tetracycline and cefixime concentrations in the ranges of... 

Multivariate curve resolutions (MCR) along with other chemometric techniques are proposed to improve the analysis of Iranian Elettaria cardamomum (E. cardamom) essential oil with gas chromatography-mass spectrometry (GC-MS). In addition, multivariate curve resolution-alternating least squares (MCR-ALS) is used to obtain pure elution and mass spectral profiles for the components present in each chromatographic segment as well as their relative concentrations. This strategy was also used to overcome the problems of baseline offset, asymmetric peaks, retention time shifts, and overlapped and embedded peaks occurring during GC-MS analysis. The analysis of GC-MS data revealed that 42 components... 

A total of 6289 drug-like anticancer molecules were collected from Binding database and were analyzed by using the classification techniques. The collected molecules were encoded to a diverse set of descriptors, spanning different physical and chemical properties of the molecules. A combination of genetic algorithms and counterpropagation artificial neural networks was used for navigating the generated drug-like chemical space and selecting the most relevant molecular descriptors. The proposed method was used for the classification of the molecules according to their therapeutic targets and activities. The selected molecular descriptors in this work define discrete areas in chemical space,... 

Bayesian regularised genetic neural network (BRGNN) has been used for modelling the inhibition activity of 141 biphenylalanine derivatives as integrin antagonists. Three local pattern search (PS) methods, simulated annealing and threshold acceptance were combined with BRGNN in the form of a hybrid genetic algorithm (HGA). The results obtained revealed that PS is a suitable method for improving the ability of BRGNN to break out from the local minima. The proposed HGA technique is able to retrieve important variables from complex systems and nonlinear search spaces for optimisation. Two models with 8-3-1 artificial neural network (ANN) architectures were developed for describingα 4β 7 and α 4β... 

This study deals with developing a quantitative structure-activity relationship (QSAR) model for describing and predicting the inhibition activity of 1-(3,3-diphenylpropyl)-piperidinyl derivatives as CCR5 modulators. Applying the multiple linear regressions (MLR) and its inability in predicting the inhibition behavior showed that the interaction has no linear characteristics. To assess the nonlinear characteristics of the inhibition activity artificial neural networks (ANN) was used for data modeling. In order to select the variables needed for developing ANNs, three variable selection algorithms were used: Stepwise-MLR, genetic algorithm-partial least squares (GA-PLS), and Bayesian... 

We investigate the correlation properties of separable two-qubit states with maximally mixed marginals. These states are divided to two sets with the same geometric quantum correlation. However, a closer scrutiny of these states reveals a profound difference between their quantum correlations as measured by more probing measures. Although these two sets of states are prepared by the same type of quantum operations acting on classically correlated states with equal classical correlations, the amount of final quantum correlation is different. We investigate this difference and trace it back to the hidden classical correlation which exists in their preparation process. We also compare these... 

Doubly fed induction generators (DFIGs) are widely used in wind power systems; hence their reliability model is an important consideration for production assessment and economic analysis of wind energy conversion systems. However, to date mutual influences of reliability analysis, production estimations and economic assessments of wind farms have not been fully investigated. This study proposes a reliability model for DFIG wind turbines considering their subcomponent failure rates and downtimes. The proposed production estimation algorithm leads to an economic assessment for wind farms. A comprehensive spare parts management procedure is then presented in the study. As a case study,... 

The concept of block coherence encompasses the case where experimental capabilities are not so delicate to perform arbitrary refined measurements on individual atoms. We develop a framework which facilitates further investigation of this resource theory in several respects. Using this framework, we investigate the problem of state conversion by incoherent operations and show that a majorization condition is the necessary and sufficient condition for state transformation by block-incoherent operations. We also determine the form of the maximally coherent state from which all other states and all unitary gates can be constructed by incoherent operations. Thereafter, we define the concept of... 

A total of 21 833 inhibitors of the central nervous system (CNS) were collected from Binding-database and analyzed using discriminant analysis (DA) techniques. A combination of genetic algorithm and quadratic discriminant analysis (GA-QDA) was proposed as a tool for the classification of molecules based on their therapeutic targets and activities. The results indicated that the one-against-one (OAO) QDA classifiers correctly separate the molecules based on their therapeutic targets and are comparable with support vector machines. These classifiers help in charting the chemical space of the CNS inhibitors and finding specific subspaces occupied by particular classes of molecules. As a next... 

Determination of the time lag caused by utilization of different tubes to measure pressure on the surface of a wind tunnel model is an important problem in the field of aerodynamic especially for unsteady measurements where the pressure signature changes continuously with time. In this investigation the time required for the applied pressure at one end of different tubes to reach its original value (applied pressure) at the other end has been measured. Three plastic tubes and two polyethylene tubes with different lengths and different inner diameters; L=2, 5 and 10 m, d=1, 2 and 4 mm, were used to study the time lag. Experimental data show that the response time in a pressure measuring...