A5075186187- Computational Drug Discovery Methods
- Chemical Synthesis and Analysis
- Data Mining Algorithms and Applications
- Receptor Mechanisms and Signaling
- Metabolomics and Mass Spectrometry Studies
- Data Management and Algorithms
- Click Chemistry and Applications
- Analytical Chemistry and Chromatography
- Bioinformatics and Genomic Networks
- Environmental Toxicology and Ecotoxicology
- Cholinesterase and Neurodegenerative Diseases
- Microbial Natural Products and Biosynthesis
- Chemistry and Chemical Engineering
- Fluorine in Organic Chemistry
- Innovative Microfluidic and Catalytic Techniques Innovation
- Advanced Database Systems and Queries
- Statistical and Computational Modeling
- Data Visualization and Analytics
- Rough Sets and Fuzzy Logic
- Nicotinic Acetylcholine Receptors Study
- Insect and Pesticide Research
- Synthesis and Reactivity of Heterocycles
- Biomedical Text Mining and Ontologies
- Free Radicals and Antioxidants
- Pharmacogenetics and Drug Metabolism
Université de Caen Normandie
2012-2024
Centre d'Etudes et de Recherche sur le Médicament de Normandie
2013-2024
Normandie Université
2004-2024
Centre National de la Recherche Scientifique
2009-2023
GREYC
2010-2023
Institut national de recherche en informatique et en automatique
2023
École Nationale Supérieure d'Ingénieurs de Caen
2023
Université de Bordeaux
2023
Institut Polytechnique de Bordeaux
2023
Laboratoire de Chimie Moléculaire
2022
Abstract Drug-recalcitrant infections are a leading global-health concern. Bacterial cells benefit from phenotypic variation, which can suggest effective antimicrobial strategies. However, probing variation entails spatiotemporal analysis of individual that is technically challenging, and hard to integrate into drug discovery. In this work, we develop multi-condition microfluidic platform suitable for imaging two-dimensional growth bacterial during transitions between separate environmental...
This study is dedicated to the introduction of a novel method that automatically extracts potential structural alerts from data set molecules. These triggering structures can be further used for knowledge discovery and classification purposes. Computation results an implementation sophisticated workflow integrates graph mining tool guided by growth rate stability. The well-established measurement contrast between classes. Moreover, extracted patterns correspond formal concepts; most robust...
In recent years, preclinical and clinical studies have generated considerable interest in the development of histamine H3 receptor (H3R) antagonists as novel treatment for degenerative disorders associated with impaired cholinergic function. To identify scaffolds H3R antagonism, a common feature-based pharmacophore model was developed used to screen 17,194 compounds CERMN (Centre d'Etudes et de Recherche sur le Médicament Normandie) chemical library. Out 268 virtual hits which been gathered...
Historically, structure–activity relationship (SAR) analysis has focused on small sets of molecules, but in recent years, there been increasing efforts to analyze the growing amount data stored public databases like ChEMBL. The pharmacophore network introduced herein is dedicated organization a set pharmacophores automatically discovered from large molecules. navigation allows derive essential tasks drug discovery process, including study relations between different chemical series,...
Starting from a random set of structures taken the European Chemical Bureau (ECB) Web site, an estimation classification by acute category in ecotoxicology was carried out. This based on two approaches. One approach consists starting with global quantitative structure-activity relationship (QSAR) equations, analyzing results and defining interpretation terms overall mode action. The other starts notion emerging fragments more specifically introduction particular concept: jumping fragments....
The synthesis of novel pyrrolothienopyrazines has been achieved with the aim to bring together in a sole compound both AChE inhibitory effect and 5-HT4R agonist activity. These Multi-Target Directed Ligands might theoretically alleviate cognitive deficit Alzheimer disease by restoring cholinergic activity promoting non-amyloidogenic formation sAPPα which seems detrimental amyloid aggregation. Some synthesized compounds bear for first time these dual activities 15b appears particularly potent...
A definition of a pharmacophore for the 5-HT7 antagonists was carried out by searching common chemical features selective from literature. molecular design is described analyzing differences between this new and three other 3D serotonin pharmacophores previously described. This comparison led to synthesis series potent antagonists.
The present study discusses the well-known 5-HT7/5-HT1A selectivity issue through a new series of phenylpyrrole derivatives. first hits emerged from virtual screening performed on chemolibrary. Further led to an optimization preliminary 5-HT7 pharmacophore model. importance each pharmacophoric feature is confirmed, but these characteristics have be coupled geometric constraints in order achieve selectivity. Indeed, 5-HT1A affinity probably arises extended conformations, whereas bent one...
Three quantitative structure–activity relationship (QSAR) models were evaluated for their power to predict the toxicity of chemicals in two datasets: (1) EPAFHM (US Environmental Protection Agency—Fathead Minnow) and (2) derivatives having a high production volume (HPV), as compiled by European Chemical Bureau. For all three QSAR models, quality predictions was found be highly dependent on mode action chemicals. An analysis outliers from gives some clues improving models. Two classification...
Conformation and dynamics of the vasoconstrictive peptides human urotensin II (UII) related peptide (URP) have been investigated by both unrestrained enhanced-sampling molecular-dynamics (MD) simulations NMR spectroscopy. These are natural ligands G-protein coupled receptor (UTR) linked to mammalian pathophysiology. UII URP cannot be characterized a single structure but exist as an equilibrium two main classes ring conformations, open folded, with rapidly interchanging subtypes. The states...
Human and rat 5-HT(7) receptors were studied with a particular emphasis on the molecular interactions involved in ligand binding, searching for an explanation to interspecies selectivity observed set of compounds. We performed affinity studies, modelling site-directed mutagenesis, special focus residue Phe(7.38) human receptor [Cys(7.38) rat].
Abstract Under REACH legislation, alternative methods (in silico or in vitro) like QSAR (Quantitative Structure‐Activity Relationships) models are expected to play a significant role. QSARs based on the assumption that substances with similar chemical structures may have same biological activities. However, identification of classes could be problematic because chemicals often exhibit different moieties, thereby confounding efforts achieve meaningful classification. This publication is focus...
Abstract The exploration of chemical space is a fundamental aspect chemoinformatics, particularly when one explores large compound data set to relate structures with molecular properties. In this study, we extend our previous work on visualization at the pharmacophoric level. Instead using conventional binary classification affinity (active vs inactive), introduce refined approach that categorizes compounds into four distinct classes based their activity levels: super active, very and...