Search results for "Cheminformatics"

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…

Hierarchical Mass Transfer Analysis of Drug Particle Dissolution, Highlighting the Hydrodynamics, pH, Particle Size, and Buffer Effects for the Disso…

2020

Dissolution is a crucial process for the oral delivery of drug products. Before being absorbed through epithelial cell membranes to reach the systemic circulation, drugs must first dissolve in the human gastrointestinal (GI) tract. In vivo and in vitro dissolutions are complex because of their dependency upon the drug physicochemical properties, drug product, and GI physiological properties. However, an understanding of this process is critical for the development of robust drug products. To enhance our understanding of in vivo and in vitro dissolutions, a hierarchical mass transfer (HMT) model was developed that considers the drug properties, GI fluid properties, and fluid hydrodynamics. T…

A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR.

2013

(Q)SAR model validation is essential to ensure the quality of inferred models and to indicate future model predictivity on unseen compounds. Proper validation is also one of the requirements of regulatory authorities in order to accept the (Q)SAR model, and to approve its use in real world scenarios as alternative testing method. However, at the same time, the question of how to validate a (Q)SAR model, in particular whether to employ variants of cross-validation or external test set validation, is still under discussion. In this paper, we empirically compare a k-fold cross-validation with external test set validation. To this end we introduce a workflow allowing to realistically simulate t…

USEDAT: USA-Europe Data Analysis Training Worldwide Program, 2019 ed.

2019

USA-Europe Data Analysis Training School (USEDAT) is a Multi-center Trans-Atlantic initiative offering hands-on training focused in both Introduction to Experimental Data Recording (NMR, MS, IR, 2DGE, EEG, etc.) and/or posterior Computational Data Analysis (Machine Learning, Complex Networks, etc.). We made emphasis on applications in for Cheminformatics, Bioinformatics, Medicinal Chemistry, Nanotechnology, Systems Biology, Biomedical Engineering, etc. The school also promotes training and knowledge of ethical and legal regulatory issues (GDPR, REACH, OECD, FDA, etc.) about data use and data protection in chemistry and biomedical research. The school is directed to researchers and students …