A5049809721- Computational Drug Discovery Methods
- Animal testing and alternatives
- Effects and risks of endocrine disrupting chemicals
- Carcinogens and Genotoxicity Assessment
- Chemistry and Chemical Engineering
- Risk and Safety Analysis
- Pesticide Residue Analysis and Safety
- Analytical Chemistry and Chromatography
- Agricultural safety and regulations
- Chemical Safety and Risk Management
- Drug-Induced Hepatotoxicity and Protection
- Pesticide Exposure and Toxicity
- Contact Dermatitis and Allergies
- Cholinesterase and Neurodegenerative Diseases
- Metabolomics and Mass Spectrometry Studies
- Advancements in Transdermal Drug Delivery
- Fault Detection and Control Systems
- Endoplasmic Reticulum Stress and Disease
- Immunotoxicology and immune responses
- Thermal and Kinetic Analysis
- Gene expression and cancer classification
- Genetically Modified Organisms Research
- Environmental Toxicology and Ecotoxicology
- Statistical and Computational Modeling
- Advanced Polymer Synthesis and Characterization
Molecular Networks (Germany)
2015-2025
Feng Chia University
2024
Sun Yat-sen University
2024
Hospital of Stomatology, Sun Yat-sen University
2024
The Ohio State University
1984-2023
Altamira Technologies
2013-2021
Universidade Federal de Goiás
2021
Center for Food Safety and Applied Nutrition
2009-2015
United States Food and Drug Administration
2009-2015
LeadScope (United States)
2002-2009
Quantitative structure–activity relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise and criticism concerning reliability, limitations, successes, failures. In this paper, we discuss (i) development evolution QSAR; (ii) current trends, unsolved problems, pressing challenges; (iii) several novel emerging applications QSAR modeling. Throughout discussion, provide guidelines for...
This is the 52nd report of a series workshops organised by European Centre for Validation Alternative Methods (ECVAM). The main objective ECVAM, as defined in 1993 its Scientific Advisory Committee, to promote scientific and regulatory acceptance alternative methods which are importance biosciences, that reduce, refine or replace use laboratory animals. ECVAM workshop on quantitative structure-activity relationship applicability domain was held at 29 September–1 October 2004, under...
The U.S. Environmental Protection Agency's (EPA) ToxCast program is testing a large library of Agency-relevant chemicals using in vitro high-throughput screening (HTS) approaches to support the development improved toxicity prediction models. Launched 2007, Phase I screened 310 chemicals, mostly pesticides, across hundreds assay end points. In II, was expanded 1878 culminating public release data at 2013. Subsequent expansion III has resulted more than 3800 actively undergoing screening, 96%...
Chemotypes are a new approach for representing molecules, chemical substructures and patterns, reaction rules, reactions. capable of integrating types information beyond what is possible using current representation methods (e.g., SMARTS patterns) or transformations SMIRKS, SMILES). expressed in the XML-based Chemical Subgraphs Reactions Markup Language (CSRML), can be encoded not only with connectivity topology but also properties atoms, bonds, electronic systems, molecules. CSRML has been...
The International Conference on Harmonization (ICH) M7 guideline allows the use of in silico approaches for predicting Ames mutagenicity initial assessment impurities pharmaceuticals. This is first international that addresses quantitative structure–activity relationship (QSAR) models lieu actual toxicological studies human health assessment. Therefore, QSAR now require higher predictive power identifying mutagenic chemicals. To increase models, larger experimental datasets from reliable...
A new dataset of cosmetics-related chemicals for the Threshold Toxicological Concern (TTC) approach has been compiled, comprising 552 with 219, 40, and 293 in Cramer Classes I, II, III, respectively. Data were integrated curated to create a database No-/Lowest-Observed-Adverse-Effect Level (NOAEL/LOAEL) values, from which final COSMOS TTC was developed. Criteria study inclusion NOAEL decisions defined, rigorous quality control performed details assignment classes. From dataset, human...
Next generation risk assessment (NGRA) is an exposure-led, hypothesis-driven approach that has the potential to support animal-free safety decision-making. However, significant effort needed develop and test in vitro silico (computational) approaches underpin NGRA enable confident application a regulatory context. A workshop was held Montreal 2019 discuss where needs be focussed agree on steps ensure decisions made cosmetic ingredients are robust protective. Workshop participants explored...
The term PFAS encompasses diverse per- and polyfluorinated alkyl (and increasingly aromatic) chemicals spanning industrial processes, commercial uses, environmental occurrence, potential concerns. With increased chemical curation, currently exceeding 14,000 structures in the PFASSTRUCTV5 inventory on EPA's CompTox Chemicals Dashboard, has come motivation to profile, categorize, analyze structure space using modern cheminformatics approaches. Making use of publicly available ToxPrint...
ABSTRACT This report describes a coordinated use of four quantitative structure-activity relationship (QSAR) programs and an expert knowledge base system to predict the occurrence mode action chemical carcinogenesis in rodents. QSAR models were based upon weight-of-evidence paradigm carcinogenic activity that was linked structures (n = 1,572). Identical training data sets configured for (MC4PC, MDL-QSAR, BioEpisteme, Leadscope PDM), constructed male rat, female composite mouse, rodent...
Threshold of Toxicological Concern (TTC) aids assessment human health risks from exposure to low levels chemicals when toxicity data are limited. The objective here was explore the potential refinement for applying oral TTC found in cosmetic products, which there limited dermal absorption data. A decision tree constructed estimate dermally absorbed amount chemical, based on typical skin scenarios. Dermal calculated using an established predictive algorithm derive maximum flux adjusted actual...
Chemical toxicity data at all levels of description, from treatment-level dose response to a high-level summarized "endpoint," effectively circumscribe, enable, and limit predictive toxicology approaches capabilities. Several new evolving public initiatives focused on the world chemical information—as represented here by ToxML (Toxicology XML standard), DSSTox (Distributed Structure-Searchable Toxicity Database Network), ACToR (Aggregated Computational Toxicology Resource)—are contributing...
To facilitate the practical implementation of guidance on residue definition for dietary risk assessment, EFSA has organized an evaluation applicability existing in silico models predicting genotoxicity pesticides and their metabolites, including analysis impact metabolic structural changes. The prediction ability (Q)SARs vitro vivo tests were evaluated. For Ames test, all (Q)SAR generated statistically significant predictions, comparable with experimental variability test; instead,...