A5051818498- Computational Drug Discovery Methods
- Effects and risks of endocrine disrupting chemicals
- Pharmacogenetics and Drug Metabolism
- Estrogen and related hormone effects
- Carcinogens and Genotoxicity Assessment
- Catalytic Processes in Materials Science
- Receptor Mechanisms and Signaling
- Nuclear Physics and Applications
- Toxic Organic Pollutants Impact
- Catalysis and Oxidation Reactions
- Radiation Detection and Scintillator Technologies
- Semantic Web and Ontologies
- Chemistry and Chemical Engineering
- Machine Learning in Materials Science
- Chemical Safety and Risk Management
- Metabolomics and Mass Spectrometry Studies
- Pesticide Residue Analysis and Safety
- Analytical Chemistry and Chromatography
- Microbial metabolism and enzyme function
- Intuitionistic Fuzzy Systems Applications
- Multi-Criteria Decision Making
- Inflammatory mediators and NSAID effects
- Recycling and Waste Management Techniques
- Water Quality Monitoring and Analysis
- Microplastics and Plastic Pollution
Technical University of Denmark
2013-2023
National Research Centre for the Working Environment
2022
Food Research Institute
2010-2017
China National Center for Food Safety Risk Assessment
2009
Prof. Assen Zlatarov University
2007
Laboratoire Mathématiques, Image et Applications
2007
Bulgarian Academy of Sciences
1995-2006
Shumen University
1995
Institute of General and Inorganic Chemistry
1995
Background:Humans are exposed to thousands of man-made chemicals in the environment. Some mimic natural endocrine hormones and, thus, have potential be disruptors. Most these never been tested for their ability interact with estrogen receptor (ER). Risk assessors need tools prioritize evaluation costly vivo tests, instance, within U.S. EPA Endocrine Disruptor Screening Program.Objectives:We describe a large-scale modeling project called CERAPP (Collaborative Estrogen Receptor Activity...
Background: Endocrine disrupting chemicals (EDCs) are xenobiotics that mimic the interaction of natural hormones and alter synthesis, transport, or metabolic pathways. The prospect EDCs causing adverse health effects in humans wildlife has led to development scientific regulatory approaches for evaluating bioactivity. This need is being addressed using high-throughput screening (HTS) vitro computational modeling. Objectives: In support Disruptor Screening Program, U.S. Environmental...
The test methods that currently exist for the identification of thyroid hormone system-disrupting chemicals are woefully inadequate. There no internationally validated in vitro assays, and can capture consequences diminished or enhanced action on developing brain missing entirely. These gaps put public at risk assessors a difficult position. Decisions about status as system disruptors based inadequate toxicity data. ATHENA project (Assays Thyroid Hormone axis-disrupting chemicals:...
A special challenge in the new European Union chemicals legislation, Registration, Evaluation and Authorisation of Chemicals, will be toxicological evaluation for reproductive toxicity. Use valid quantitative structure–activity relationships (QSARs) is a possibility under legislation. This article focuses on screening exercise by use our own commercial QSAR models identification possible toxicants. Three were used toxicity endpoints teratogenic risk to humans (based animal tests, clinical...
The Aryl hydrocarbon receptor (AhR) plays important roles in many normal and pathological physiological processes, including endocrine homeostasis, foetal development, cell cycle regulation, cellular oxidation/antioxidation, immune metabolism of endogenous exogenous substances, carcinogenesis. An experimental data set for human vitro AhR activation comprising 324,858 which 1,982 were confirmed actives, was used to test an in-house-developed approach rationally select Quantitative...
Thyroperoxidase (TPO) is the enzyme that synthesizes thyroid hormones (THs). TPO inhibition by chemicals can result in decreased TH levels and developmental neurotoxicity, therefore identification of high relevance safety evaluation chemicals. In present study, we developed two global quantitative structure–activity relationship (QSAR) models for vitro. Rigorous cross- blinded external validations demonstrated first model, QSAR1, built from a training set 877 chemicals, was robust highly...
Three modelling systems (MultiCase®, LeadScope® and MDL® QSAR) were used for construction of androgenic receptor antagonist models. There 923–942 chemicals in the training sets. The models cross-validated (leave-groups-out) with concordances 77–81%, specificity 78–91% sensitivity 51–76%. was highest MultiCase® model QSAR model. A complementary use may be a valuable tool when optimizing prediction antagonism. When evaluating fitness particular application, balance sets, domain definition,...
The Pregnane X Receptor (PXR) is a key regulator of enzymes, for example the cytochrome P450 isoform 3A4 (CYP3A4), and transporters involved in metabolism excretion xenobiotics endogenous compounds. Activation PXR by causes altered protein expression leading to enhanced or decreased turnover both This can potentially result perturbations normal physiology adverse effects. Identification activating CYP3A4 inducing compounds included drug-discovery programs but we still need similar...
The present inventory of existing chemicals in regulatory agencies North America and Europe, encompassing the European Chemicals Bureau (EINECS, with 61 573 discrete chemicals); Danish EPA (159 448 U.S. (TSCA, 56 882 chemicals; HPVC, 10 546 chemicals) pesticides' active inactive ingredients (1379 Organization for Economic Cooperation Development (HPVC, 4750 Environment Canada (DSL, 10851 Japanese Ministry Economy, Trade, Industry (16811), was combined a centralized 3D database chemicals....
Human Cytochrome P450 (CYP) is a large group of enzymes that possess an essential function in metabolising different exogenous and endogenous compounds. Humans have more than 50 genes encoding CYP enzymes, among these gene for the isoenzyme 2D6, able to metabolise drugs other chemicals. A training set 747 chemicals primarily based on vivo human data 2D6 was collected from literature. QSAR models focusing substrate/non-substrate activity were constructed by use MultiCASE, Leadscope MDL...
Large screening programs such as the US Tox21 are releasing experimental in vitro results for many endpoints of relevance human health. In (Q)SAR modelling, it is essential to clearly define endpoint (OECD QSAR Validation Principle 1) and extract most robust data points according definition. We have developed a comprehensive curation procedure interpret sets development, with modules selecting actives quality curve fittings, magnitude activity 'absolute' potency cut-offs, requiring...
Disruption of signalling mediated by the nuclear receptor peroxisome proliferator-activated gamma (PPARγ) is associated with risk cancer, metabolic diseases, and endocrine disruption. The purpose this study was to identify environmental chemicals acting as PPARγ antagonists. Data from Tox21 antagonism assay were replicated using a reporter system in HEK293 cells. Two quantitative structure-activity relationship (QSAR) models developed, five REACH-registered substances predicted positive...
We review our recent works on spatial solitons in nonlocal nonlinear media. In particular, we discuss stabilization of two dimensional bright and vortex ring as well interaction dark solitons.