Science Inventory

Records 1 to 25 of 163 records about 'antony williams'

The needs for chemistry standards, database tools and data curation at the chemical-biology interface (SLAS meeting) (PRESENTATION)
This presentation will highlight known challenges with the production of high quality chemical databases and outline recent efforts made to address these challenges. Specific examples will be provided illustrating these challenges within the U.S. Environmental Protection Agency ...
Five Years of Helping Chemists to Create an Online Presence Using Freely Available Resources (ACS Fall meeting 1 of 12) (PRESENTATION)
For over twenty-five years Antony Williams has been delivering presentations to chemists about how to utilize freely available websites to help create an online presence. Over the years he has presented on LinkedIn for a professional CV, ResearchGate for sharing papers and resear...
Profile Building, Research Sharing and Data Proliferation using Social Media Tools for Scientists (RTI presentation) (PRESENTATION)
Many of us nowadays invest significant amounts of time in sharing our activities and opinions with friends and family via social networking tools such as Facebook, Twitter or other related websites. However, despite the availability of many platforms for scientists to connect and...
Twenty Five Years in Cheminformatics - A Career Path Through a Diverse Series of Roles and Responsibilities (INVITED TALK) (ACS Spring meeting) (PRESENTATION)
Antony Williams is a Computational Chemist at the US Environmental Protection Agency in the National Center for Computational Toxicology. He has been involved in cheminformatics and the dissemination of chemical information for over twenty-five years. He has worked for a Fortune ...
Identifying "known unknowns": A comparison between ChemSpider and the US EPA's CompTox Dashboard (ACS Spring National meeting) 1 of 7 (PRESENTATION)
Non-targeted analysis (NTA) workflows in high-resolution mass spectrometry require mechanisms for compound identification. One strategy for tentative identification is the use of online chemical databases such as ChemSpider. Databases like this use molecular formulae and monois...
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning (JOURNAL)
There are little available toxicity data on the vast majority of chemicals in commerce. High-throughput screening (HTS) studies, such as those being carried out by the U.S. Environmental Protection Agency (EPA) ToxCast program in partnership with the federal Tox21 research progra...
Incorporating new technologies and high-throughput approaches in the design and selection of chemical alternatives (21st Annual Green Chemistry & Engineering Conference) (PRESENTATION)
Presentation at the 21st Annual Green Chemistry & Engineering Conference on Incorporating new technologies and high-throughput approaches in the design and selection of chemical alternatives
A Comparison of three chromatographic retention time prediction models (ACS 2017 Fall meeting 2 of 3) (PRESENTATION)
High resolution mass spectrometry (HRMS) data has revolutionized the identification of environmental contaminants through non-targeted analyses (NTA). However, data processing and chemical identification and prioritization remain challenging due to the vast number of unknowns ob...
A Cross-platform Format to Associate NMR-extracted data (NMReDATA) to Chemical Structures (PRESENTATION)
An open initiative involving cross-disciplinary contributors of computer-assisted structure elucidation (CASE), including methodology specialists, software and database developers and the editorial board of Magnetic Resonance in Chemistry, is addressing the old problem of reporti...
A Flexible Web-Interface for Integrating Multiple Data Streams in Support of Risk Prioritization of Environmental Chemicals (PRESENTATION)
Detailed chemical risk assessments are time-consuming and difficult to compile, leading to regulatory mandates to prioritize chemicals for further assessment. Multiple regulatory bodies (EPA, ECHA, Health Canada) are currently tasked with prioritizing chemicals for data collecti...
A comparison of three liquid chromatography (LC) retention time prediction models (JOURNAL)
High-resolution mass spectrometry (HRMS) data has revolutionized the identification of environmental contaminants through non-targeted analysis (NTA). However, chemical identification remains challenging due to the vast number of unknown molecular features typically observed in ...
A cross-platform format to associate NMR-extracted data (NMReDATA) to chemical structures (EUROMAR 2017) (PRESENTATION)
Poster at EUROMAR2017 Meeting, 7-2-2017 to 7-6-2017, Warsaw Poland
A public database supporting evidence-based metabolomics (PRESENTATION)
U.S. EPA’s Rapid Exposure and Dosimetry (RED) project provides tools to rapidly generate quantitative human exposure and internal dose estimates. To support identification of likely sources of chemicals found in biological media through non-targeted/suspect screening analysis (SS...
Abstract Sifter: a comprehensive front-end system to PubMed (JOURNAL)
Summary: The Abstract Sifter is a Microsoft Excel based application that enhances the user experience associated with literature searching of PubMed. The Sifter assists researchers to search effectively, triage results, and keep track of articles of interest. The tool implements ...
Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA CompTox Chemistry Dashboard (PRESENTATION)
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s...
Accessing information for chemicals in hydraulic fracturing fluids using the US EPA CompTox Chemistry Dashboard (PRESENTATION)
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are being made available via the EPA’s CompTox Chemistry Da...
Adding Complex Expert Knowledge into Chemical Databases: Transforming Surfactants in Wastewater (PRESENTATION)
The increasing popularity of high mass accuracy non-target mass spectrometry methods has yielded extensive identification efforts based on chemical compound databases. Candidate structures are often retrieved with either exact mass or molecular formula from large resources such a...
An Evaluation of ToxCast Angiogenic Disruptors for Effects on Mitochondrial Bioactivity Profiles (Teratology Society Annual Meeting) (PRESENTATION)
Angiogenesis is a critical developmental process and a potential target for chemical teratogenesis. Over one-tenth of the Tox21 library of 10,000 compounds have been shown to disrupt mitochondrial function [Attene-Ramos et al., 2015]. Previous studies utilizing ToxCast chemicals ...
An Online Prediction Platform to Support the Environmental Sciences (American Chemical Society) (PRESENTATION)
Historical QSAR models are currently utilized across a broad range of applications within the U.S. Environmental Protection Agency (EPA). These models predict basic physicochemical properties (e.g., logP, aqueous solubility, vapor pressure), which are then incorporated into expo...
An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling (JOURNAL)
Increasing availability of large collections of chemical structures and associated experimental data provides an opportunity to build robust QSAR models for applications in different fields. One common concern is the quality of both the chemical structure information and associat...
An examination of data quality on QSAR Modeling in regards to the environmental sciences (UNC-CH talk) (PRESENTATION)
The development of QSAR models is critically dependent on the quality of available data. As part of our efforts to develop public platforms to provide access to predictive models, we have attempted to discriminate the influence of the quality versus quantity of data available to...
An open workflow to generate “MS Ready” structures and improve non-targeted mass spectrometry (ACS Fall 1 of 3) (PRESENTATION)
High-throughput non-targeted analyses (NTA) rely on chemical reference databases for tentative identification of observed chemical features. Many of these databases and online resources incorporate chemical structure data not in a form that is readily observed by mass spectromet...
Analytical QC Challenges in EPA’s Computational Toxicology Program: ToxCast data to environmental samples (PRESENTATION)
The EPA's ENTACT study asks if a diverse set of ToxCast chemicals can provide useful 'surrogate' of complex environmental sample for non-targeted analysis (NTA) screening trial. 1269 unique ToxCast chemicals were used to construct 10 mixtures. The testing and data produced were g...
Assessing Plausibility of Tentative Chemical Identifications from Suspect Screening Analyses via Chemical Function (PRESENTATION)
Suspect screening (SSA) and non-targeted analysis (NTA) have become increasingly useful methods for identifying chemicals in indoor environments, which is where many chemical exposures occur. However, the tentative chemical identifications from these analyses must be confirmed. T...
Automated Structure Annotation and Curation for MassBank: Potential and Pitfalls (PRESENTATION)
The European MassBank server (www.massbank.eu) was founded in 2012 by the NORMAN Network (www.norman-network.net) to provide open access to mass spectra of substances of environmental interest contributed by NORMAN members. The automated workflow RMassBank was developed as a part...