8 datasets found
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Federal
Predictive Models for In Vitro Toxicokinetic Parameters to Inform High-throughput Risk-assessment_Prachi
U.S. Environmental Protection Agency —
The data used in this analysis was obtained from published literature and available through the high-throughput toxicokinetic (HTTK) R package. The dataset consists... -
Federal
Identifying xenobiotic metabolites with in silico prediction tools and LCMS suspect screening analysis
U.S. Environmental Protection Agency —
Data for "Boyce Matthew, Favela Kristin A., Bonzo Jessica A., Chao Alex, Lizarraga Lucina E., Moody Laura R., Owens Elizabeth O., Patlewicz Grace, Shah Imran, Sobus... -
Federal
Estimating provisional margins of exposure for data-poor chemicals using high-throughput computational methods
U.S. Environmental Protection Agency —
Dataset for "Nicolas Chantel I., Linakis Matthew W., Minto Melyssa S., Mansouri Kamel, Clewell Rebecca A., Yoon Miyoung, Wambaugh John F., Patlewicz Grace, McMullen... -
Federal
Melnikov_etal_Hard and Soft Acid and Base Characterization of 100 Chemicals
U.S. Environmental Protection Agency —
Characterization of 100 chemicals for electrophillic potential using Hard and Soft Acid and Bases theory. The chemicals were ranked for electrophillic potential and a... -
Federal
Development, validation and integration of in silico models to identify androgen active chemicals
U.S. Environmental Protection Agency —
A diverse data set of 1667 chemicals with AR experimental activity were provided by the U.S. EPA from the oxicity Forecaster (ToxCast) program which generates data... -
Federal
Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals
U.S. Environmental Protection Agency —
Chemical structures, RMSD values, docking scores, additional tables and figures, and methodological details (PDF) Additional information concerning the starting data... -
Federal
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
U.S. Environmental Protection Agency —
QSAR Model Reporting Formats. Examples of R code: feature selection and regression analysis. Figure S1: Data distribution of logBCF, BP, MP and logVP. Figures S2–S5:... -
Federal
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
U.S. Environmental Protection Agency —
Dataset for journal article "Comparing the performance and coverage of selected in silico (liver) metabolism tools relative to reported studies in the literature to...
8 datasets found