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Found 7230 dataset(s) matching "chemical structures".
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The Tox21 chemical library (8,305 unique structures) was screened in a quantitative high-throughput, cell-based reporter gene assay for TR agonist or antagonist activity. Active compounds were...
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A data set of 500 chemicals evaluated for their ability to induce cleft palate in animal prenatal developmental studies was compiled from Toxicity Reference Database and the biomedical literature,...
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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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Supplementary data for "Tia Tate, Grace Patlewicz, Imran Shah, A comparison of machine learning approaches for predicting hepatotoxicity potential using chemical structure and targeted...
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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...
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Data and code for "Grace Patlewicz, Ann M. Richard, Antony J. Williams, Richard S. Judson, Russell S. Thomas, Towards reproducible structure-based chemical categories for PFAS to inform and...
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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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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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As described in the README.md file, the GitHub repository github.com/USEPA/PRTR-QSTR-models/tree/data-driven are Python scripts written to run Quantitative Structure–Transfer Relationship (QSTR)...
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Chemical structures, RMSD values, docking scores, additional tables and figures, and methodological details (PDF) Additional information concerning the starting data set, EPA-ARDB.csv...
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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...
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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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Chemical Block Layered Alignment of Substructure or Chem-BLAST uses a method for finding chemical compounds within a large collection. In this method, all chemical compounds are annotated in terms...
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Includes raw data used to generate the figures in the publication "Selective deuteration along a polyethylene chain: Differentiating conformation segment by segment"...
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This data collection contains 5,228 infrared spectra of different compounds along with chemical structures for most of them. Spectra are provided on a CD-ROM in the JCAMP-DX (Joint Committee for...
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The advancement of protein structural prediction tools, exemplified by AlphaFold and Iterative Threading ASSEmbly Refinement, has enabled the prediction of protein structures across species based...
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Aggregated Computational Toxicology Online Resource (AcTOR) is EPA's online aggregator of all the public sources of chemical toxicity data. ACToR aggregates data from over 1,000 public sources on...
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This data release provides the U.S. Geological Survey (USGS) Spectral Library Version 7 and all related documents. The library contains spectra measured with laboratory, field, and airborne...
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ASCIIdata Files containing spectral data in ASCII text format: - measured spectra (ASCIIdata_splib07a.zip), including wavelength positions and bandpass (Full-Width at Half-Maximum; FWHM) values...
