Search results for "Biological system"
showing 10 items of 319 documents
Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear dis…
2009
Herein we present results of a quantitative structure-activity relationship (QSAR) studies to classify and design, in a rational way, new antitrypanosomal compounds by using non-stochastic and stochastic bond-based quadratic indices. A data set of 440 organic chemicals, 143 with antitrypanosomal activity and 297 having other clinical uses, is used to develop QSAR models based on linear discriminant analysis (LDA). Non-stochastic model correctly classifies more than 93% and 95% of chemicals in both training and external prediction groups, respectively. On the other hand, the stochastic model shows an accuracy of about the 87% for both series. As an experiment of virtual lead generation, the …
In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach
2015
In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteria has lost much of its momentum and health professionals are grasping for solutions to deal with the unprecedented resistance levels. As a result, there is an urgent need for a concerted effort towards the development of new antimicrobial drugs to stay ahead in the fight against the ever adapting bacteria. In the present report, antibacterial classification functions (models) based on the topological molecular computational design-computer aided >rational> drug design (TOMOCOMD-CARDD) atom-based non-stochastic and stochastic bilinear indices are presented. These models were built using the li…
Genetic Algorithm Modeling for Photocatalytic Elimination of Impurity in Wastewater
2019
The existence of C.I. Acid Yellow 23 (AY23) in water causes a great danger to people and society. Here, we suggest an advanced technique which predicts the photochemical deletion of AY23. The genetic algorithm (GA) technique is suggested in order to predict the photocatalytic removal of AY23 by implementing the Ag-TiO\(_{2}\) nanoparticles provided under appropriate conditions.
High precision mass measurements for wine metabolomics
2014
An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification. UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2). In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (P…
Computational Modeling of Protein Dynamics in Eukaryotic Cells
2012
Proteins have important functions inside the cell, traveling diffusively or being actively transported to various cellular sites where their activity is needed. Protein motion in the cellular environment is therefore an important topic to understand. However, the cell provides a very complex environment for that motion, which poses problems especially for any modeling effort designed to interpret experimentally observed features. So as to gain a realistic picture of protein dynamics inside the cell, we have recently introduced advanced numerical methods for describing that dynamics [1]. The starting point is an accurate numerical duplicate of the cell determined by LSCM, which can be used a…
Analysis of an Experimental Model of In Vitro Cardiac Tissue Using Phase Space Reconstruction
2014
International audience; The in vitro cultures of cardiac cells represent valuable models to study the mechanism of the arrhythmias at the cellular level. But the dynamics of these experimental models cannot be characterized precisely, as they include a lot of parameters that depend on experimental conditions. This paper is devoted to the investigation of the dynamics of an in vitro model using a phase space reconstruction. Our model, based on the heart cells of new born rats, generates electrical field potentials acquired using a microelectrode technology, which are analyzed in normal and under external stimulation conditions. Phase space reconstructions of electrical field potential signal…
Roughness evaluation of vine leaf by image processing
2013
International audience; The study of leaf surface roughness is very important in the domain of precision spraying. It is one of the parameters that allow to reduce costs and losses of phytosanitary prod- ucts and to improve the spray accuracy. Moreover, the leaf roughness is related to adhesion mechanisms of liquid on a surface. It can be used to define leaf nature surface (hy- drophilic/hydrophobic). The main goal of this study is thus to estimate and to follow the evolution of leaf roughness using image processing and computer vision. The develop- ment and application of computer vision for measurement of surface leaf roughness using artificial neural networks will be described. The syste…
Covariations between shell-growth parameters and the control of the ranges of variation of functionally relevant shell-shape parameters in bivalves: …
2014
Major traits of shell shape in bivalves may alternatively be described in terms of (i) functionally relevant parameters, assumed to play a significant role in the adaptation of bivalves molluscs to their environments (such as the shell-outline elongation E, ventral convexity K, and dissymmetry D), or (ii) growth-based parameters, directly controlled by the animal. Due to the geometrical linkage between functionally-relevant and growth-based parameters, adaptive constraints that may either widen or narrow the respective ranges of variations of the functional parameters lead to the onset of specific covariations (either positive or negative) between the growth-based parameters. This has pract…
Covarying shell growth parameters and the regulation of shell shape in marine bivalves: a case study on Tellinoidea.
2014
Specific parameters characterising shell shape may arguably have a significant role in the adaptation of bivalve molluscs to their particular environments. Yet, suchfunctionally relevantshape parameters (shell outline elongation, dissymmetry, and ventral convexity) are not those parameters that the animal may directly control. Rather than shell shape, the animal regulates shell growth. Accordingly, an alternative,growth-baseddescription of shell-shape is best fitted to understand how the animal may control the achieved shell shape. The key point is, in practice, to bring out the link between those two alternative modes of shell-shape descriptions, that is, to derive the set of equations whi…
Modelling analysis of centroid curves of olfactory habituation in humans
2020
Indexation en cours.; International audience; Previously published experiments established the time-course of olfactory habituation in humans, and extracted 3 centroid curves from clustering analysis that reflected high, middle and low habituation. The aim of the current theoretical study was to further analyse these previous experimental data by developing a mathematical modelling analysis designed for fitting the 3 curves from a general equation. After adjusting equation parameters for each curve, fitting equation outcomes on experimental data yielded high correlation coefficients of 0.9997 – 0.9995 – 0.9962, respectively. A model-based interpretation of olfactory-habituation centroid cur…