Search results for " Simulation"
showing 10 items of 4034 documents
DRUDIT: Web-based DRUgs DIscovery Tools to design small molecules as modulators of biological targets
2019
Abstract Motivation New in silico tools to predict biological affinities for input structures are presented. The tools are implemented in the DRUDIT (DRUgs DIscovery Tools) web service. The DRUDIT biological finder module is based on molecular descriptors that are calculated by the MOLDESTO (MOLecular DEScriptors TOol) software module developed by the same authors, which is able to calculate more than one thousand molecular descriptors. At this stage, DRUDIT includes 250 biological targets, but new external targets can be added. This feature extends the application scope of DRUDIT to several fields. Moreover, two more functions are implemented: the multi- and on/off-target tasks. These tool…
A tabu search algorithm for assigning teachers to courses
2002
In this paper we deal with the problem of assigning teachers to courses in a secondary school. The problem appears when a timetable is to be built and the teaching assignments are not fixed. We have developed a tabu search algorithm to solve the problem. The parameters involved in the algorithm have been estimated by using multiple regression techniques. The computational results, obtained on a set of Spanish secondary schools, show that the solutions obtained by this automatic procedure can be favourably compared with the solutions proposed by the experts.
A quantum particle in a box with moving walls
2013
We analyze the non-relativistic problem of a quantum particle that bounces back and forth between two moving walls. We recast this problem into the equivalent one of a quantum particle in a fixed box whose dynamics is governed by an appropriate time-dependent Schroedinger operator.
Antibacterial Activity of Flavonoids Against Methicillin-resistant Staphylococcus aureus strains
2000
An experimental and theoretical study was performed on the anti-staphylococcal activity of 18 natural and synthetic flavonoids against methicillin-resistant Staphylococcus aureus strains. The analysed flavonoids belong to three well-differentiated structural patterns: chalcones, flavanones and flavones. The quantitative analysis of the anti-staphylococcal activity of the compounds was carried out by determining their percent inhibition degree. The hierarchical cluster analysis method was used to analyse the anti-MRSA activity of the compounds. With this methodology, the flavonoids were classified into four groups according to their anti-staphylococcal activity (high, sufficient, intermediat…
The Induced Smoothed lasso: A practical framework for hypothesis testing in high dimensional regression.
2020
This paper focuses on hypothesis testing in lasso regression, when one is interested in judging statistical significance for the regression coefficients in the regression equation involving a lot of covariates. To get reliable p-values, we propose a new lasso-type estimator relying on the idea of induced smoothing which allows to obtain appropriate covariance matrix and Wald statistic relatively easily. Some simulation experiments reveal that our approach exhibits good performance when contrasted with the recent inferential tools in the lasso framework. Two real data analyses are presented to illustrate the proposed framework in practice.
Nonlinear parametric quantile models
2020
Quantile regression is widely used to estimate conditional quantiles of an outcome variable of interest given covariates. This method can estimate one quantile at a time without imposing any constraints on the quantile process other than the linear combination of covariates and parameters specified by the regression model. While this is a flexible modeling tool, it generally yields erratic estimates of conditional quantiles and regression coefficients. Recently, parametric models for the regression coefficients have been proposed that can help balance bias and sampling variability. So far, however, only models that are linear in the parameters and covariates have been explored. This paper …
A hypothetical model of the influence of inorganic phosphate on the kinetics of pyruvate kinase
2000
This paper presents a simple solution to the problem of approximating the calculated curve of reaction progress to the measured curve which is usually disturbed by initial oscillation of auxiliary lactate dehydrogenase (LDH) reaction. The experiments leading to the determination of the apparent Km for phosphoenolpyruvate (PEP) and Vm were performed. For precise estimation of kinetic parameters (Km and Vm) of the M1 isozyme of pyruvate kinase (PK), measured by coupling it to LDH reaction, the sequence of Michaelis‐Menten for pyruvate kinase and second-order kinetics for lactate dehydrogenase reaction as well as a non-zero initial concentration of lactate was assumed. The functions of apparen…
On the stability and ergodicity of adaptive scaling Metropolis algorithms
2011
The stability and ergodicity properties of two adaptive random walk Metropolis algorithms are considered. The both algorithms adjust the scaling of the proposal distribution continuously based on the observed acceptance probability. Unlike the previously proposed forms of the algorithms, the adapted scaling parameter is not constrained within a predefined compact interval. The first algorithm is based on scale adaptation only, while the second one incorporates also covariance adaptation. A strong law of large numbers is shown to hold assuming that the target density is smooth enough and has either compact support or super-exponentially decaying tails.
Spatial moving average risk smoothing
2013
This paper introduces spatial moving average risk smoothing (SMARS) as a new way of carrying out disease mapping. This proposal applies the moving average ideas of time series theory to the spatial domain, making use of a spatial moving average process of unknown order to define dependence on the risk of a disease occurring. Correlation of the risks for different locations will be a function of m values (m being unknown), providing a rich class of correlation functions that may be reproduced by SMARS. Moreover, the distance (in terms of neighborhoods) that should be covered for two units to be found to make the correlation of their risks 0 is a quantity to be fitted by the model. This way, …
Misinterpretation risks of global stochastic optimisation of kinetic models revealed by multiple optimisation runs
2016
Abstract One of use cases for metabolic network optimisation of biotechnologically applied microorganisms is the in silico design of new strains with an improved distribution of metabolic fluxes. Global stochastic optimisation methods (genetic algorithms, evolutionary programing, particle swarm and others) can optimise complicated nonlinear kinetic models and are friendly for unexperienced user: they can return optimisation results with default method settings (population size, number of generations and others) and without adaptation of the model. Drawbacks of these methods (stochastic behaviour, undefined duration of optimisation, possible stagnation and no guaranty of reaching optima) cau…