|ToxCast chemical landscape: paving the road to 21st century toxicology|
AM Richard, RS Judson, KA Houck, CM Grulke, P Volarath, ...
Chemical research in toxicology 29 (8), 1225-1251, 2016
|The CompTox Chemistry Dashboard: a community data resource for environmental chemistry|
AJ Williams, CM Grulke, J Edwards, AD McEachran, K Mansouri, ...
Journal of cheminformatics 9 (1), 61, 2017
|CERAPP: collaborative estrogen receptor activity prediction project|
K Mansouri, A Abdelaziz, A Rybacka, A Roncaglioni, A Tropsha, A Varnek, ...
Environmental health perspectives 124 (7), 1023-1033, 2016
|Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring|
JE Rager, MJ Strynar, S Liang, RL McMahen, AM Richard, CM Grulke, ...
Environment international 88, 269-280, 2016
|SHEDS-HT: an integrated probabilistic exposure model for prioritizing exposures to chemicals with near-field and dietary sources|
KK Isaacs, WG Glen, P Egeghy, MR Goldsmith, L Smith, D Vallero, ...
Environmental science & technology 48 (21), 12750-12759, 2014
|Development of a consumer product ingredient database for chemical exposure screening and prioritization|
MR Goldsmith, CM Grulke, RD Brooks, TR Transue, YM Tan, A Frame, ...
Food and chemical toxicology 65, 269-279, 2014
|OPERA models for predicting physicochemical properties and environmental fate endpoints|
K Mansouri, CM Grulke, RS Judson, AJ Williams
Journal of cheminformatics 10 (1), 10, 2018
|The next generation blueprint of computational toxicology at the US Environmental Protection Agency|
RS Thomas, T Bahadori, TJ Buckley, J Cowden, C Deisenroth, ...
Toxicological Sciences 169 (2), 317-332, 2019
|Chembench: a cheminformatics workbench|
T Walker, CM Grulke, D Pozefsky, A Tropsha
Bioinformatics 26 (23), 3000-3001, 2010
|Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA|
JR Sobus, JF Wambaugh, KK Isaacs, AJ Williams, AD McEachran, ...
Journal of exposure science & environmental epidemiology 28 (5), 411-426, 2018
|An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling|
K Mansouri, CM Grulke, AM Richard, RS Judson, AJ Williams
SAR and QSAR in Environmental Research 27 (11), 911-937, 2016
|Suspect screening analysis of chemicals in consumer products|
KA Phillips, A Yau, KA Favela, KK Isaacs, A McEachran, C Grulke, ...
Environmental science & technology 52 (5), 3125-3135, 2018
|High-throughput screening of chemicals as functional substitutes using structure-based classification models|
KA Phillips, JF Wambaugh, CM Grulke, KL Dionisio, KK Isaacs
Green Chemistry 19 (4), 1063-1074, 2017
|The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products|
KL Dionisio, K Phillips, PS Price, CM Grulke, A Williams, D Biryol, T Hong, ...
Scientific data 5, 180125, 2018
|EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings|
EM Ulrich, JR Sobus, CM Grulke, AM Richard, SR Newton, MJ Strynar, ...
Analytical and bioanalytical chemistry 411 (4), 853-866, 2019
|Development, validation, and use of quantitative structure− activity relationship models of 5-Hydroxytryptamine (2B) receptor ligands to identify novel receptor binders and …|
R Hajjo, CM Grulke, A Golbraikh, V Setola, XP Huang, BL Roth, ...
Journal of medicinal chemistry 53 (21), 7573-7586, 2010
|“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies|
AD McEachran, K Mansouri, C Grulke, EL Schymanski, C Ruttkies, ...
Journal of cheminformatics 10 (1), 45, 2018
|A chemical category-based prioritization approach for selecting 75 per-and polyfluoroalkyl substances (PFAS) for tiered toxicity and toxicokinetic testing|
G Patlewicz, AM Richard, AJ Williams, CM Grulke, R Sams, J Lambert, ...
Environmental health perspectives 127 (01), 014501, 2019
|Prediction of aquatic toxicity mode of action using linear discriminant and random forest models|
TM Martin, CM Grulke, DM Young, CL Russom, NY Wang, CR Jackson, ...
Journal of chemical information and modeling 53 (9), 2229-2239, 2013
|Developing a physiologically-based pharmacokinetic model knowledgebase in support of provisional model construction|
J Lu, MR Goldsmith, CM Grulke, DT Chang, RD Brooks, JA Leonard, ...
PLoS computational biology 12 (2), e1004495, 2016