OPERA models for predicting physicochemical properties and environmental fate endpoints

Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments

(2018) Caroline Tebes-Stevens et al.   CHEMOSPHERE

Suspect screening and non-targeted analysis of drinking water using point-of-use filters

(2018) Seth R. Newton et al.   ENVIRONMENTAL POLLUTION

A comparison of three liquid chromatography (LC) retention time prediction models

(2018) Andrew D. McEachran et al.   TALANTA

Evaluating opportunities for advancing the use of alternative methods in risk assessment through the development of fit-for-purpose in vitro assays

(2018) Patrick D. McMullen et al.   TOXICOLOGY IN VITRO

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

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

(2017) Antony J. Williams 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

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

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

(2016) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models

(2016) Roberto Todeschini et al.   Journal of Chemical Information and Modeling

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

(2016) Denis Fourches 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

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS

(2016) Igor V. Tetko et al.   Journal of Cheminformatics

QSAR models for bioconcentration: Is the increase in the complexity justified by more accurate predictions?

(2015) Francesca Grisoni et al.   CHEMOSPHERE

Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data

(2015) Daniela Trisciuzzi et al.   Future Medicinal Chemistry

Open Source Bayesian Models. 2. Mining a “Big Dataset” To Create and Validate Models with ChEMBL

(2015) Alex M. Clark et al.   Journal of Chemical Information and Modeling

Integrated Model of Chemical Perturbations of a Biological Pathway Using 18In VitroHigh-Throughput Screening Assays for the Estrogen Receptor

(2015) Richard S. Judson et al.   TOXICOLOGICAL SCIENCES

In Vitroand Modelling Approaches to Risk Assessment from the U.S. Environmental Protection Agency ToxCast Programme

(2014) Richard Judson et al.   BASIC & CLINICAL PHARMACOLOGY & TOXICOLOGY

Read-across approaches - misconceptions, promises and challenges ahead

(2014) Grace Patlewicz   ALTEX-Alternatives to Animal Experimentation

An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes

(2014)   ALTEX-Alternatives to Animal Experimentation

Locally centred Mahalanobis distance: A new distance measure with salient features towards outlier detection

(2013) Roberto Todeschini et al.   ANALYTICA CHIMICA ACTA

The octanol-water partition coefficient: Strengths and limitations

(2013) Joop L.M. Hermens et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals

(2013) Kamel Mansouri et al.   Journal of Chemical Information and Modeling

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

Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling

(2012) Kamel Mansouri et al.   CHEMOSPHERE

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

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps

(2012) Alex M. Clark et al.   Molecular Informatics

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

The acceptance of in silico models for REACH: Requirements, barriers, and perspectives

(2011) Emilio Benfenati et al.   Chemistry Central Journal

Recent Advances on Aqueous Solubility Prediction

(2011) Junmei Wang et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

The exposure data landscape for manufactured chemicals

(2011) Peter P. Egeghy et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Activity profiles of 309 ToxCast™ chemicals evaluated across 292 biochemical targets

(2011) Thomas B. Knudsen et al.   TOXICOLOGY

The CAESAR project for in silico models for the REACH legislation

(2010) Emilio Benfenati   Chemistry Central Journal

Genetic Algorithms for architecture optimisation of Counter-Propagation Artificial Neural Networks

(2010) Davide Ballabio et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

The future of toxicity testing: a focus on in vitro methods using a quantitative high-throughput screening platform

(2010) Sunita J. Shukla et al.   DRUG DISCOVERY TODAY

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

Evaluation of model predictive ability by external validation techniques

(2010) Viviana Consonni et al.   JOURNAL OF CHEMOMETRICS

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Advancing Exposure Characterization for Chemical Evaluation and Risk Assessment

(2010) Elaine A. Cohen Hubal et al.   JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART B-CRITICAL REVIEWS

The Reach Perspective: Toward a New Concept of Toxicity Testing

(2010) Greet Schoeters   JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART B-CRITICAL REVIEWS

Toxicity Testing in the 21st Century: A Vision and a Strategy

(2010) Daniel Krewski et al.   JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART B-CRITICAL REVIEWS

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

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

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

Registration, Evaluation, and Authorization of Chemicals (REACH) Is but the First Step–How Far Will It Take Us? Six Further Steps to Improve the European Chemicals Legislation

(2009) Christina Rudén et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

In SilicoPrediction of Aqueous Solubility: The Solubility Challenge

(2009) M. Hewitt et al.   Journal of Chemical Information and Modeling

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

(2009) Horvath Dragos et al.   Journal of Chemical Information and Modeling

Comments on the Definition of theQ2Parameter for QSAR Validation

(2009) Viviana Consonni et al.   Journal of Chemical Information and Modeling

Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

(2009) Sean Ekins et al.   LAB ON A CHIP

How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)

(2009) J.C. Dearden et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Computational toxicology in drug development

(2008) Wolfgang Muster et al.   DRUG DISCOVERY TODAY

The Toxicity Data Landscape for Environmental Chemicals

(2008) Richard Judson et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

ACToR — Aggregated Computational Toxicology Resource

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