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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 thirty years. He has worked at a university as ...

This presentation will detail the techniques for social networking in Science, and the career benefits that can be created. Career-wise, NOT having a personal presence online is likely already a detriment. In cheminformatics there are very few limits to participation, there is al...

There are many platforms available today for us, as scientists, to network and develop a community around our science. Increasingly scientists share their activities and opinions with their peers and an increasing number use these tools with the hope that they help them build a p...

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 ...

Antony Williams (Tony) is a cheminformatician at the US Environmental Protection Agency in the Center for Computational Toxicology and Exposure. He has been involved in cheminformatics and the dissemination of chemical information for almost thirty years. During his career he has...

Background: Antony Williams (https://en.wikipedia.org/wiki/Antony_John_Williams) is a cheminformatician at the US-EPA’s center for computational toxicology and exposure and is focused on the development of web-based applications for the delivery of chemicals related data to...

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...

The InChI identifier has been a powerful tool in supporting the development of many cheminformatics tools and online databases and, specifically, enabling the linkage between systems. Antony Williams, the presenter, has participated in the development of both commercial and open-...

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...

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 ...

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...

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...

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

Access to both experimental and predicted environmental fate and transport data is facilitated by the US-EPA CompTox Chemicals Dashboard. Providing access to various types of data associated with ~900,000 chemical substances, the dashboard is a web-based application supporting co...

Nomenclature has been key to the conveyance of chemically associated information between scientists for over a century, as well as in the unstructured data environments that existed prior to the development of large-scale chemical databases. EPA’s National Center of Comput...

The US-EPA National Center for Computational Toxicity (NCCT) has been generating data and building software applications and web-based chemistry databases for over a decade. During this period the center has analyzed thousands of chemicals in hundreds of bioassays, has researched...

There is increasing interest in the environmental impact of per- and polyfluoroalkyl substances (PFAS) chemicals and the aggregation of related data provides both agency and public access to support research. The US-EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov...

The internet has changed the way we access chemistry data as well as providing access to data that can quickly proliferate and becomes referenceable. Web access to chemical structures and their integration with biological data has become massively enabling with numbers for UniChe...

The Distributed Structure Searchable Toxicity (DSSTox) database serves as the chemical substance foothold that allows for the collection, integration, and surfacing of data in US-EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard). Whereas the DSSTox proj...

The U.S. Environmental Protection Agency (EPA) is faced with the challenge of efficiently evaluating chemical safety often with access to only sparse toxicity data. The increasing number of chemicals found in commerce and the environment, together with the time and resource requi...

The development of the US-EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) has led to a remarkable advance in the availability of information for chemicals of environmental interest. The Dashboard is a publicly accessible website providing access to da...

Non-Target Screening Using LC/Q-TOF MS and the EPA CompTox Chemical Dashboard is looking to detect compounds in water. It only detects LC/MS amenable compounds, so other techniques are needed (GC/MS). In this presentation we will be demonstrating Feasibility of Concept using the ...

Non-targeted analysis (NTA) uses high-resolution mass spectrometry to better understand the identity of a wide variety of chemicals present in environmental samples (and other matrices). However, data processing remains challenging due to the vast number of chemicals detected in ...

High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of emerging contaminants and chemical signatures of interest. At the US Environmental Protection Agency, our research using HRMS for no...

The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computatio...