Found 40 datasets matching "qsar".
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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: 120.16 | Views last month: 3 -
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: 119.16 | Views last month: 0 -
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: 113.59 | Views last month: 0 -
The research done to evaluate how the predictivity of models are effected by error in either the training or the test set is simple to describe conceptually. Benchmark datasets are downloaded from...
Search relevance: 105.36 | Views last month: 0 -
Here we describe the development of an automated KNIME workflow to curate and correct errors in the structure and identity of chemicals using the publically available PHYSPROP physico-chemical...
Search relevance: 77.40 | Views last month: 0 -
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: 72.58 | Views last month: 1 -
The dataset has all of the information used to create and evaluate 3 independent QSAR models for the fraction of a chemical unbound by plasma protein (Fub) for environmentally relevant chemicals....
Search relevance: 68.17 | Views last month: 20 -
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: 66.79 | Views last month: 1 -
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: 65.35 | Views last month: 9 -
This data set contains ToxPrint finger prints for all chemicals in FUse that had QSAR-ready SMILES strings as well as select physicochemical properties from the Estimation Program Interface Suite...
Search relevance: 64.65 | Views last month: 0 -
The dataset description is within each data spreadsheet included in this record (first tab of each). This dataset is associated with the following publication: Lambert, F., D. Vivian, S....
Search relevance: 61.98 | Views last month: 19 -
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: 50.00 | Views last month: 6 -
NaKnowBase 11202020 version submitted with Boyes et al., 2022. This dataset is associated with the following publication: Harten, P., H. Helgen, W. Melendez, B. Beach, W. Boyes, I. Sotiropoulos,...
Search relevance: 39.07 | Views last month: 0 -
The JRC dataset (doi: 10.1016/j.tiv.2016.07.014) includes reported outcomes in chemico, in vitro and in vivo tests for skin sensitisation. The Tox21 dataset was downloaded from the EPA CompTox...
Search relevance: 35.34 | Views last month: 2 -
Allergic contact dermatitis (ACD) is estimated to constitute about 10-15% of all occupational diseases. Predictive testing to characterise substances for their skin sensitisation potential has...
Search relevance: 34.07 | Views last month: 0 -
We have performed high-throughput experimental estimates of five physicochemical properties for a set of 200 chemicals to evaluate the consistency with previous measurements, factors impacting...
Search relevance: 33.74 | Views last month: 0 -
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: 29.66 | Views last month: 0 -
This data includes metabolite predictions for in vitro inactive chemicals, predictions of those metabolite's estrogen receptor binding activity, in vitro and in silico information regarding parent...
Search relevance: 29.30 | Views last month: 0 -
Integrating publicly available information to screen candidates for chemical prioritization under the Reauthorized Toxic Substances Control Act: A proof of concept case study using genotoxicity...
Search relevance: 29.18 | Views last month: 0
