Search datasets
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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: 9 | Catalog Last Checked: September 10, 2026 at 06:52 PM -
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...
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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...
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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...
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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...
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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...
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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...
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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...
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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...
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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...
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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...
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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...
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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...
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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...
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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...
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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...
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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),...
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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...
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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: 1 | Catalog Last Checked: September 10, 2026 at 07:02 PM -
Supporting information for "Modelling In vitro Mutagenicity Using Multi-Task Deep Learning and REACH Data"
Search relevance: 1.00 | Views last month: 1 | Catalog Last Checked: September 10, 2026 at 07:03 PM
