Found 165 datasets matching "Chemical Structure".
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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...
Search relevance: 109.18 | Views last month: 0 -
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)...
Search relevance: 96.66 | Views last month: 2 -
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...
Search relevance: 93.90 | Views last month: 0 -
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,...
Search relevance: 92.16 | Views last month: 1 -
Supplementary data for "Tia Tate, Grace Patlewicz, Imran Shah, A comparison of machine learning approaches for predicting hepatotoxicity potential using chemical structure and targeted...
Search relevance: 91.77 | Views last month: 0 -
Supplemental data for "LaLone CA, Blatz DJ, Jensen MA, Vliet SMF, Mayasich S, Mattingly KZ, Transue TR, Melendez W, Wilkinson A, Simmons CW, Ng C, Zhang C, Zhang Y. From Protein Sequence to...
Search relevance: 91.66 | Views last month: 0 -
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: 86.10 | Views last month: 0 -
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: 69.37 | Views last month: 1 -
Data for Ann M. "Richard, Ryan Lougee, Matthew Adams, Hannah Hidle, Chihae Yang, James Rathman, Tomasz Magdziarz, Bruno Bienfait, Antony J. Williams, and Grace Patlewicz, Chemical Research in...
Search relevance: 60.27 | Views last month: 4 -
The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe (FIZ) and the National Institute of Standards and Technology (NIST). Components...
Search relevance: 41.53 | Views last month: 3 -
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: 30.64 | Views last month: 0 -
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...
Search relevance: 29.84 | Views last month: 14 -
The Distributed Structure-Searchable Toxicity (DSSTox) Database Network provides a public forum for search and publishing downloadable, structure-searchable, standardized chemical structure files...
Search relevance: 29.59 | Views last month: 0 -
PUG provides access to PubChem services via a programmatic interface. Users may download data, initiate chemical structure searches, standardize chemical structures and interact with E-utilities....
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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...
Search relevance: 28.33 | Views last month: 0 -
Per Imran Shah, this was the Data used in and published as supplemental material for this manuscript. Table S1. Aggregated point of departure (POD) data obtained from ToxRefDB v2.0. Table S2....
Search relevance: 28.28 | Views last month: 0 -
Chemical structures, RMSD values, docking scores, additional tables and figures, and methodological details (PDF) Additional information concerning the starting data set, EPA-ARDB.csv...
Search relevance: 27.06 | Views last month: 0 -
Link to Github repository containing the source code that can be used to build the Sustainable Chemistry Expert Framework tool. This dataset is associated with the following...
Search relevance: 26.89 | Views last month: 1 -
EPA generated data for Lech et al. publication in Appl Environ Microbiol titled, "Oil Spill Surface Washing Agents and Chemical Herders Drive Microbial Community Structure Impacting Biodegradation"
Search relevance: 26.87 | Views last month: 1 -
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: 25.90 | Views last month: 0
