Search results for "chemin"
showing 10 items of 58 documents
Optimization of physicochemical and optical properties of nanocrystalline TiO 2 deposited on porous silicon by metal-organic chemical vapor depositio…
2020
International audience; Titanium dioxide (TiO2) is very employed in solar cells due to its interesting physicochemical and optical properties allowing high device performances. Considering the extension of applications in nanotechnologies, nanocrystalline TiO2 is very promising for nanoscale components. In this work, nanocrystalline TiO2 thin films were successfully deposited on porous silicon (PSi) by metal organic chemical vapor deposition (MOCVD) technique at temperature of 550°C for different periods of times: 5, 10 and 15 min. The objective was to optimize the physicochemical and optical properties of the TiO2/PSi films dedicated for photovoltaic application. The structural, morphologi…
The Taming of Redox‐Labile Phosphidotitanocene Cations
2019
International audience; Tame d0 phosphidotitanocene cations stabilized with a pendant tertiary phosphane arm are reported. These compounds were obtained by one-electron oxidation of d1 precursors with [Cp2Fe][BPh4]. The electronic structure of these compounds was studied experimentally (EPR, UV/Vis, and NMR spectroscopy, X-ray diffraction analysis) and through DFT calculations. The theoretical analysis of the bonding situation by using the electron localization function (ELF) shows the presence of π-interactions between the phosphido ligand and Ti in the d0 complexes, whereas dπ–pπ repulsion prevents such interactions in the d1 complexes. In addition, CH–π interactions were observed in seve…
Rocker: Open source, easy-to-use tool for AUC and enrichment calculations and ROC visualization
2016
Receiver operating characteristics (ROC) curve with the calculation of area under curve (AUC) is a useful tool to evaluate the performance of biomedical and chemoinformatics data. For example, in virtual drug screening ROC curves are very often used to visualize the efficiency of the used application to separate active ligands from inactive molecules. Unfortunately, most of the available tools for ROC analysis are implemented into commercially available software packages, or are plugins in statistical software, which are not always the easiest to use. Here, we present Rocker, a simple ROC curve visualization tool that can be used for the generation of publication quality images. Rocker also…
Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation
2018
Chemoinformatics methodologies such as QSAR/QSPR have been used for decades in drug discovery projects, especially for the finding of new compounds with therapeutic properties and the optimization of ADME properties on chemical series. The application of computational techniques in predictive toxicology is much more recent, and they are experiencing an increasingly interest because of the new legal requirements imposed by national and international regulations. In the pharmaceutical field, the US Food and Drug Administration (FDA) support the use of predictive models for regulatory decision-making when assessing the genotoxic and carcinogenic potential of drug impurities. In Europe, the REA…
QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computati…
2017
Background In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topological Molecular Computational Design-Computer Aided Rational Drug Design) molecular descriptors. These MDs codify molecular information based on the bilinear, quadratic and linear algebraic forms and the graph-theoretical electronic-density and edge-adjacency matrices in order to consider atom- and bond-based relations, respectively. These MDs have been successfully applied in the screening of chemical compounds of different therapeutic applications ranging from antimalarials…
Electrosynthetic screening and modern optimization strategies for electrosynthesis of highly value-added products
2021
Identification and characterisation of the dopamine receptor II from the cat flea Ctenocephalides felis (CfDopRII)
2006
International audience; G protein-coupled receptors (GPCRs) represent a protein family with a wide range of functions. Approximately 30% of human drug targets are GPCRs, illustrating their pharmaceutical relevance. In contrast, the knowledge about invertebrate GPCRs is limited and is mainly restricted to model organisms like Drosophila melanogaster and Caenorhabditis elegans. Especially in ectoparasites like ticks and fleas, only few GPCRs are characterised. From the cat flea Ctenocephalides felis, a relevant parasite of cats and dogs, no GPCRs are known so far. Thus, we performed a bioinformatic analysis of available insect GPCR sequences from the honeybee Apis mellifera, the mosquito Anop…
Analyse de cheminement, effets directs et indirects de variables
2022
Inégalités territoriales dans l'accès à l'alternance : le cas des jeunes des QPV
2023
La syndicalisation des cheminots français. Fin ou résistance d’un « bastion ».
2013
International audience; Sans revenir sur les évolutions de la syndicalisation – tant en France ou, plus globalement, en Europe –, ni sur ses analyses, il apparaît que celle-ci aurait assez bien résisté dans le secteur ferroviaire, souvent présenté, dans le cas français à tout le moins, comme une sorte de « bastion » syndical, lequel est également invoqué pour expliquer la « combativité » des cheminots.On peut naturellement supposer que cette plus forte propension à « se mobiliser » est liée notamment à un niveau d’engagement syndical – notamment dans des organisations contestataires – qui resterait beaucoup plus élevé que dans les autres secteurs de l’économie. Ce n’est sans aucun doute pas…