Found 23 datasets matching filters.
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The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid esters and 108 lactones. The...
Search relevance: 1.00 | Views last month: 9 | Published on: 2025-08-02 -
Data from a large-scale modeling project called CERAPP (Collaborative Estrogen Receptor Activity Prediction Project) demonstrating using predictive computational models on high-throughput...
Search relevance: 1.00 | Views last month: 8 | Published on: 2025-08-02 -
The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this dataset are the octanol-water...
Search relevance: 1.00 | Views last month: 6 | Published on: 2025-08-02 -
There are five different files for this dataset: 1. A dataset listing the reported functional uses of chemicals (FUse) 2. All 729 ToxPrint descriptors obtained from ChemoTyper for chemicals in...
Search relevance: 1.00 | Views last month: 6 | Published on: 2025-08-02 -
Table S1: Tox21 IDs mapped to NCGC IDs, PubChem IDs, and DSSTox IDs, and indicating NCATS, NTP and EPA partner library associations (date stamped February 24, 2020). Table S2: DSSTox TOX21SL list...
Search relevance: 1.00 | Views last month: 6 | Published on: 2025-08-02 -
In this study, a major effort was undertaken to compile a large genotoxicity dataset (54,805 records for 9299 substances) from several public sources (e.g., TOXNET, COSMOS, eChemPortal). The names...
Search relevance: 1.00 | Views last month: 3 | Published on: 2025-08-02 -
Limited data is available for physicochemical properties and environmental fate parameters of PFAS chemicals, which are widely distributed in the environment and highly persistent. This work...
Search relevance: 1.00 | Views last month: 2 | Published on: 2025-08-09 -
Supplemental data for "Schaupp CM, Maloney EM, Mattingly K, Olker JH, Villeneuve DL. Comparison of in silico, in vitro, and in vivo toxicity benchmarks suggests a role for ToxCast data in...
Search relevance: 1.00 | Views last month: 1 | Published on: 2025-08-02 -
The Distributed Structure Searchable Toxicity (DSSTox) online resource provides high quality chemical structures and annotations in association with toxicity data. It helps to build a data...
Search relevance: 1.00 | Views last month: 1 | Published on: 2025-07-31 -
In vitro and in vivo data for the estrogen receptor. The in vivo data is for binding, agonism, and antagonism. The in vivo data is from mouse uterotropic assay data. The following columns are...
Search relevance: 1.00 | Views last month: 1 | Published on: 2025-08-02 -
Since the publication of the Adverse Outcome Pathway (AOP) for skin sensitization, there have been many efforts to develop systematic approaches to integrate the information generated from...
Search relevance: 1.00 | Views last month: 1 | Published on: 2025-08-02 -
This file contains value of the model training set confusion matrix, domain of applicability evaluation based on training set to predicted chemicals structural similarity, and 75th percentile...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
This dataset contains data used to develop multiple manuscripts on the toxicity of chemicals associated with the hydraulic fracturing industry. These manuscripts were developed as part of EPA's...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
This dataset provides a prediction for all Tox21 chemicals with available QSUR descriptors across all 41 valid QSUR models developed with FUse. This dataset is associated with the following...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
We use a supervised machine learning strategy to systematically investigate the relative importance of study type, machine learning algorithm, and type of descriptor on predicting in vivo...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
This paper describes a model to take chemical structures and predict a property (the point of departure) for a new chemical. No new data were generated. The contents of this zip file contains...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
The experimental data were taken from Simon et al., who compiled potency data for effects related to neurotoxicity from four experimental datasets, Stenberg et al. [18] and Wigestrand et al. The...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
The US Environmental Protection Agency’s (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched publicly in 2004, currently exceeds 875 K substances spanning hundreds of lists...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
Figures, Tables, and QRMF for "Charles N. Lowe, Nathaniel Charest, Christian Ramsland, Daniel T. Chang, Todd M. Martin, and Antony J. Williams Chemical Research in Toxicology 2023 36 (3),...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02 -
Read-across is a popular data gap filling technique within category and analogue approaches for regulatory purposes. Acceptance of read-across remains an ongoing challenge with several efforts...
Search relevance: 1.00 | Views last month: 0 | Published on: 2025-08-02
