C. Grulke

发表

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

Antony J. Williams, R. Judson, T. Knudsen, 2016, Chemical research in toxicology.

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016, Environmental health perspectives.

Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

Andrew D. McEachran, Ilya A. Balabin, Antony J. Williams, 2019, Scientific Data.

EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings

Kamel Mansouri, Ann M. Richard, Christopher M. Grulke, 2018, Analytical and Bioanalytical Chemistry.

Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance

Ann M. Richard, Christopher M. Grulke, Seth R. Newton, 2019, Analytical and Bioanalytical Chemistry.

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

Ann M Richard, Christopher M Grulke, John F Wambaugh, 2016, Environment international.

Suspect Screening Analysis of Chemicals in Consumer Products.

Ann M Richard, Andrew D. McEachran, John F Wambaugh, 2018, Environmental science & technology.

Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals

C. Grulke, J. Wambaugh, Risa R. Sayre, 2020, Scientific Data.

Toward a Blended Ontology: Applying Knowledge Systems to Compare Therapeutic and Toxicological Nanoscale Domains

Daniel A. Vallero, Michael-Rock Goldsmith, Christopher M. Grulke, 2012, Journal of biomedicine & biotechnology.

EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research

Antony J. Williams, A. Richard, C. Grulke, 2019, Computational toxicology.

BP: Boiling point prediction from OPERA (OPEn saR App) models

Antony J. Williams, R. Judson, A. Richard, 2016 .

Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates

R. Judson, C. Grulke, Matt T. Martin, 2017, Archives of Toxicology.

Biomarkers in computational toxicology

Stephen W. Edwards, C. Grulke, R. Conolly, 2014 .

ehp CERAPP : Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016 .

OPERA-model for Bioconcentration Factor

Antony J. Williams, R. Judson, D. Fourches, 2017 .

OPERA-model for Water solubility

Mansouri, Antony J. Williams, R. Judson, 2017 .

The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency.

Ann M Richard, Imran Shah, Thomas B Knudsen, 2019, Toxicological sciences : an official journal of the Society of Toxicology.

Chembench: a cheminformatics workbench

Alexander Tropsha, Christopher M. Grulke, Diane Pozefsky, 2010, Bioinform..

A Workflow to Investigate Exposure and Pharmacokinetic Influences on High-Throughput in Vitro Chemical Screening Based on Adverse Outcome Pathways

Daniel T. Chang, Yu-Mei Tan, Stephen W. Edwards, 2015, Environmental health perspectives.

A Systematic Review of Published Physiologically-based Kinetic Models and an Assessment of their Chemical Space Coverage

C. Grulke, J. Madden, Y. Tan, 2021, Alternatives to laboratory animals : ATLA.

Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research

Linda G T Gaines, Charles N. Lowe, G. Patlewicz, 2022, Frontiers in Environmental Science.

Predicting molecular initiating events using chemical target annotations and gene expression

R. Judson, C. Grulke, L. Everett, 2022, BioData Mining.

In Silico Strategies for Modeling Stereoselective Metabolism of Pyrethroids

J. Rabinowitz, C. Grulke, Y. Tan, 2012 .

CATMoS: Collaborative Acute Toxicity Modeling Suite

Kimberley M. Zorn, Daniel P. Russo, Timothy E. H. Allen, 2021, Environmental health perspectives.

Development and Extension of Cheminformatics Techniques for Integration of Diverse Data to Enhance Drug Discovery

Christopher M. Grulke, C. Grulke, 2011 .

Open-source QSAR models for pKa prediction using multiple machine learning approaches

Antony J. Williams, Neal F. Cariello, Alexandru Korotcov, 2019, Journal of Cheminformatics.

Rapid experimental measurements of physicochemical properties to inform models and testing.

Kamel Mansouri, Ann M. Richard, Christopher M. Grulke, 2018, The Science of the total environment.

The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology

Antony J. Williams, Ryan R. Lougee, R. Judson, 2020, Chemical research in toxicology.

The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products

Tao Hong, Paul S. Price, Christopher M. Grulke, 2018, Scientific Data.

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

Christopher M Grulke, John F Wambaugh, Kathie L Dionisio, 2017, Green chemistry : an international journal and green chemistry resource : GC.

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

Antony J. Williams, Kamel Mansouri, Richard S. Judson, 2017, Journal of Cheminformatics.

A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polyfluoroalkyl Substances (PFAS) for Tiered Toxicity and Toxicokinetic Testing

Ann M. Richard, Christopher M. Grulke, Grace Patlewicz, 2019, Environmental health perspectives.

OPERA models for predicting physicochemical properties and environmental fate endpoints

Antony J. Williams, Kamel Mansouri, Richard S. Judson, 2018, Journal of Cheminformatics.

Developing a Physiologically-Based Pharmacokinetic Model Knowledgebase in Support of Provisional Model Construction

Daniel T. Chang, Michael-Rock Goldsmith, Rogelio Tornero-Velez, 2016, PLoS Comput. Biol..

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

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

A M Richard, K Mansouri, C M Grulke, 2016, SAR and QSAR in environmental research.

Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA

Antony J. Williams, Ann M. Richard, Christopher M. Grulke, 2017, Journal of Exposure Science & Environmental Epidemiology.

“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

Antony J. Williams, Emma L. Schymanski, Emma Schymanski, 2018, Journal of Cheminformatics.

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

C M Grulke, R S Judson, R. Judson, 2014, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.

SHEDS-HT: an integrated probabilistic exposure model for prioritizing exposures to chemicals with near-field and dietary sources.

Daniel Vallero, Halûk Özkaynak, Michael-Rock Goldsmith, 2014, Environmental science & technology.

Development, validation, and use of quantitative structure-activity relationship models of 5-hydroxytryptamine (2B) receptor ligands to identify novel receptor binders and putative valvulopathic compounds among common drugs.

Alexander Golbraikh, Alexander Tropsha, Christopher M Grulke, 2010, Journal of medicinal chemistry.

The effect of noise on the predictive limit of QSAR models

Christopher M. Grulke, Scott S. Kolmar, C. Grulke, 2021, Journal of Cheminformatics.

A harmonized chemical monitoring database for support of exposure assessments

Kevin A Hobbie, Antony J. Williams, C. Grulke, 2022, Scientific Data.

OPERA-model for abiotic degredation in air

Antony J. Williams, R. Judson, D. Fourches, 2017 .

Computational Tools for ADMET Profiling

Antony J. Williams, Imran Shah, Denis Fourches, 2018 .

Reconstructing exposures from biomarkers using exposure-pharmacokinetic modeling--A case study with carbaryl.

Yu-Mei Tan, Miyoung Yoon, Robin McDougall, 2015, Regulatory toxicology and pharmacology : RTP.

Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

Antony J. Williams, T. Transue, C. Grulke, 2019, Scientific Data.

Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis

Charles N. Lowe, Antony J. Williams, A. Richard, 2021, Analytical and Bioanalytical Chemistry.

Revisiting Five Years of CASMI Contests with EPA Identification Tools

Antony J Williams, Alex Chao, Hussein Al-Ghoul, 2020, Metabolites.

Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals

Christopher M. Grulke, John F. Wambaugh, Risa Sayre, 2020, Scientific Data.

Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite

Stephen P. Boyd, Kimberley M. Zorn, Daniel P. Russo, 2021, Environmental health perspectives.

The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products

Katherine A. Phillips, Antony J. Williams, C. Grulke, 2018, Scientific Data.

The Exposome and the Public:Toxicity and Exposure Models

Katherine A. Phillips, C. Grulke, J. Wambaugh, 2020 .

Prediction of Aquatic Toxicity Mode of Action Using Linear Discriminant and Random Forest Models

Douglas M. Young, Todd Martin, Christopher M. Grulke, 2013, J. Chem. Inf. Model..

Comparing the performance and coverage of selected in silico (liver) metabolism tools relative to reported studies in the literature to inform analogue selection in read-across: A case study.

G. Patlewicz, C. Grulke, L. Lizarraga, 2021, Computational toxicology.

LOCAL KERNEL CANONICAL CORRELATION ANALYSIS WITH APPLICATION TO VIRTUAL DRUG SCREENING.

Yufeng Liu, Alexander Tropsha, J S Marron, 2012, The annals of applied statistics.

DockScreen: A Database of In Silico Biomolecular Interactions to Support Computational Toxicology

Daniel T. Chang, Michael-Rock Goldsmith, Rogelio Tornero-Velez, 2014 .

Suspect Screening Analysis of Chemicals in Consumer Products.

Katherine A. Phillips, Antony J. Williams, A. Richard, 2018, Environmental science & technology.

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

R. Judson, T. Transue, C. Grulke, 2014, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.

EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings

Seth R. Newton, Antony J. Williams, A. Richard, 2018, Analytical and Bioanalytical Chemistry.

SHEDS-HT: an integrated probabilistic exposure model for prioritizing exposures to chemicals with near-field and dietary sources.

W. G. Glen, C. Grulke, Luther A. Smith, 2014, Environmental science & technology.