The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

The double-edged sword of decentralized energy autonomy

(2018) Russell McKenna   ENERGY POLICY

Identifying populations sensitive to environmental chemicals by simulating toxicokinetic variability

(2017) Caroline L. Ring et al.   ENVIRONMENT INTERNATIONAL

Open Science for Identifying “Known Unknown” Chemicals

(2017) Emma L. Schymanski et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

High-throughput screening of chemicals as functional substitutes using structure-based classification models

(2017) Katherine A. Phillips et al.   GREEN CHEMISTRY

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning

(2017) Qingda Zang et al.   Journal of Chemical Information and Modeling

httk: R Package for High-Throughput Toxicokinetics

(2017) Robert G. Pearce et al.   Journal of Statistical Software

The 24th annualNucleic Acids Researchdatabase issue: a look back and upcoming changes

(2017) Michael Y. Galperin et al.   NUCLEIC ACIDS RESEARCH

Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy

(2017) Ivana Blaženović et al.   Journal of Cheminformatics

Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard

(2016) Andrew D. McEachran et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

tcpl: the ToxCast pipeline for high-throughput screening data

(2016) Dayne L. Filer et al.   BIOINFORMATICS

ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology

(2016) Ann M. Richard et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring

(2016) Julia E. Rager et al.   ENVIRONMENT INTERNATIONAL

Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability

(2016) Brandall L. Ingle et al.   Journal of Chemical Information and Modeling

Systematically evaluating read-across prediction and performance using a local validity approach characterized by chemical structure and bioactivity information

(2016) Imran Shah et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling$

(2016) K. Mansouri et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

(2015) Emma L. Schymanski et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Toxicokinetic Triage for Environmental Chemicals

(2015) John F. Wambaugh et al.   TOXICOLOGICAL SCIENCES

Incorporating High-Throughput Exposure Predictions With Dosimetry-AdjustedIn VitroBioactivity to Inform Chemical Toxicity Testing

(2015) Barbara A. Wetmore et al.   TOXICOLOGICAL SCIENCES

Big Data in Chemical Toxicity Research: The Use of High-Throughput Screening Assays To Identify Potential Toxicants

(2014) Hao Zhu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

SHEDS-HT: An Integrated Probabilistic Exposure Model for Prioritizing Exposures to Chemicals with Near-Field and Dietary Sources

(2014) Kristin K. Isaacs et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

High Throughput Heuristics for Prioritizing Human Exposure to Environmental Chemicals

(2014) John F. Wambaugh et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Development of a consumer product ingredient database for chemical exposure screening and prioritization

(2014) M.-R. Goldsmith et al.   FOOD AND CHEMICAL TOXICOLOGY

Improving the Human Hazard Characterization of Chemicals: A Tox21 Update

(2013) Raymond R. Tice et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

High-Throughput Models for Exposure-Based Chemical Prioritization in the ExpoCast Project

(2013) John F. Wambaugh et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry

(2013) Emma L. Schymanski et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Update on EPA’s ToxCast Program: Providing High Throughput Decision Support Tools for Chemical Risk Management

(2012) Robert Kavlock et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

(2012) Antony J. Williams et al.   DRUG DISCOVERY TODAY

Aggregating Data for Computational Toxicology Applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System

(2012) Richard S. Judson et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A quality alert and call for improved curation of public chemistry databases

(2011) Antony J. Williams et al.   DRUG DISCOVERY TODAY

PubChem's BioAssay Database

(2011) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

Integration of Dosimetry, Exposure, and High-Throughput Screening Data in Chemical Toxicity Assessment

(2011) Barbara A. Wetmore et al.   TOXICOLOGICAL SCIENCES

LC–high resolution MS in environmental analysis: from target screening to the identification of unknowns

(2010) Martin Krauss et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

In Vitro Screening of Environmental Chemicals for Targeted Testing Prioritization: The ToxCast Project

(2009) Richard S. Judson et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

ACToR — Aggregated Computational Toxicology Resource

(2008) Richard Judson et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY