Found 15 datasets matching "QSAR Models".
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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: 191.07 | Views last month: 3 -
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: 166.66 | Views last month: 0 -
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: 136.69 | 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: 96.74 | 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: 73.95 | Views last month: 6 -
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: 60.20 | Views last month: 0 -
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: 59.62 | Views last month: 20 -
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: 52.32 | Views last month: 0 -
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: 51.58 | Views last month: 0 -
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 using in vitro high-throughput...
Search relevance: 46.74 | Views last month: 0 -
Data and supplemental files from COMPARA (A large-scale modeling project). COMPARA combined multiple models developed in collaboration with modelers and computational toxicology scientists from 25...
Search relevance: 45.13 | Views last month: 0 -
The data used in this analysis was obtained from published literature and available through the high-throughput toxicokinetic (HTTK) R package. The dataset consists of 1486 chemicals that span a...
Search relevance: 43.80 | Views last month: 0 -
Polychlorinated biphenyls (PCBs) are a group of 209 chemicals with varying chlorine substitutions that influence their absorption, distribution, metabolism, and excretion (ADME). These differences...
Search relevance: 42.13 | Views last month: 1 -
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: 40.28 | Views last month: 6 -
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: Relationship between model...
Search relevance: 38.81 | Views last month: 2
