ChemSpider:: An Online Chemical Information Resource
- Harry E. Pence, Antony J. Williams
- Chemistry
- 30 August 2010
ChemSpider is a free, online chemical database offering access to physical and chemical properties, molecular structure, spectral data, synthetic methods, safety information, and nomenclature for…
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
- Antony J. Williams, C. Grulke, A. Richard
- ChemistryJournal of Cheminformatics
- 28 November 2017
The U.S. Environmental Protection Agency’s web-based CompTox Chemistry Dashboard is addressing needs by integrating diverse types of relevant domain data through a cheminformatics layer, built upon a database of curated substances linked to chemical structures.
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
- I. Sushko, S. Novotarskyi, I. Tetko
- Computer ScienceJ. Comput. Aided Mol. Des.
- 10 June 2011
The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling and to invite the original authors to contribute their results, make them publicly available, share them with other users and to become members of the growing research community.
ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology.
- A. Richard, R. Judson, Russell S. Thomas
- ChemistryChemical Research in Toxicology
- 20 July 2016
The ToxCast chemical library is demonstrated to provide comprehensive coverage of the knowledge domains and target inventories of potential interest to EPA, and the varied representations and approaches presented here define local chemistry domains potentially worthy of further investigation.
OPERA models for predicting physicochemical properties and environmental fate endpoints
- K. Mansouri, C. Grulke, R. Judson, Antony J. Williams
- BiologyJournal of Cheminformatics
- 8 March 2018
This study aims to develop robust QSAR/QSPR models for chemical properties of environmental interest that can be used for regulatory purposes and uses data from the publicly available PHYSPROP database, a set of 13 common physicochemical and environmental fate properties.
Major structural components in freshwater dissolved organic matter.
- B. Lam, A. Baer, A. Simpson
- Environmental ScienceEnvironmental Science and Technology
- 8 November 2007
Multidimensional nuclear magnetic resonance spectroscopy is utilized to demonstrate the major structural components in Lake Ontario DOM, which include carboxyl-rich alicyclic molecules (CRAM), heteropolysaccharides, and aromatic compounds, which are consistent with components recently identified in marine dissolved organic matter.
Open PHACTS: semantic interoperability for drug discovery.
- Antony J. Williams, L. Harland, B. Mons
- Computer ScienceDrug Discovery Today
- 1 November 2012
The ChEMBL database as linked open data
- Egon Willighagen, A. Waagmeester, D. Wild
- Computer ScienceJournal of Cheminformatics
- 8 May 2013
This updated version of ChEMBL-RDF uses recently introduced ontologies, including CHEMINF and CiTO; exposes more information from the database; and is now available as dereferencable, linked data.
The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency.
- Russell S. Thomas, T. Bahadori, Antony J. Williams
- Environmental ScienceToxicological Sciences
- 5 March 2019
The blueprint expands and refines the use of high-throughput and computational modeling approaches to transform the components in chemical risk assessment, while systematically addressing key challenges that have hindered progress.
A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury
- S. Ekins, Antony J. Williams, J. Xu
- BiologyDrug Metabolism And Disposition
- 1 December 2010
A significant outcome of the present study is that it is apparent that the most stringent filters used in this study, such as the Abbott alerts, may be of use in identifying DILI-causing compounds (sensitivity 67%).
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