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978 Works

Universal LD50 Predictions Using Deep Learning

Risa Sayre & Chris Grulke
Poster presented at ICCVAM Workshop: Predictive Models for Acute Oral Systemic Toxicity, Bethesda, MD April 2018

Universal LD50 Predictions Using Deep Learning

Risa Sayre & Chris Grulke
Poster presented at ICCVAM Workshop: Predictive Models for Acute Oral Systemic Toxicity, Bethesda, MD April 2018

Understanding the Biology and Technology of ToxCast and Tox21 Assays

Keith Houck
Presentation at SETAC North America Focused Topic Meeting Durham, NC April 2018

Understanding the Biology and Technology of ToxCast and Tox21 Assays

Keith Houck
Presentation at SETAC North America Focused Topic Meeting Durham, NC April 2018

Chemistry Dashboard Data: DSSTox QSAR Ready File

EPA'S National Center For Computational Toxicology
QSAR ready excel file.

Chemistry Dashboard Data: DSSTox QSAR Ready File

EPA'S National Center For Computational Toxicology
QSAR ready excel file.

Chemistry Dashboard Data: DSSTox Synonyms Excel File

EPA'S National Center For Computational Toxicology
DSSTox synonyms file in excel format.

Chemistry Dashboard Data: DSSTox Synonyms Excel File

EPA'S National Center For Computational Toxicology
DSSTox synonyms file in excel format.

Chemistry Dashboard Data: DSSTox SDF

EPA'S National Center For Computational Toxicology
SDF data from the Distributed Structure-Searchable Toxicity (DSSTox) Database. DSSTox provides a high quality public chemistry resource for supporting improved predictive toxicology. A distinguishing feature of this effort is the accurate mapping of bioassay and physicochemical property data associated with chemical substances to their corresponding chemical structures. The DSSTox Database provides chemical infrastructure for EPA's CompTox Chemistry Dashboard.

Chemistry Dashboard Data: DSSTox Synonyms SDF File

EPA'S National Center For Computational Toxicology
The DSSTox synonyms file is in SDF format and includes the DSSTox substance identifier (DTXSID). The preferred name, the CAS Registry Number and the list of associated synonyms for over 720,000 chemicals. In order to view an SDF file you will need to have access to the appropriate piece of software to open an SDF files. Examples include ChemAxon JChem, ACD/ChemFolder or ChemDraw.

Chemistry Dashboard Data: DSSTox Predicted NCCT Model

EPA'S National Center For Computational Toxicology
A number of property prediction models were developed using curated data as described in the publication “An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling”. These property prediction models include logP, water solubility, bioconcentration factor and many others. The files include DTXSIDs, names and the predicted properties where possible. The models cannot predict properties for all chemicals contained in the database (for example, inorganics, organometallics and elements...

Chemistry Dashboard Data: DSSTox Mapping

EPA'S National Center For Computational Toxicology
The DSSTOX mapping file contains mappings between the DSSTox substance identifier (DTXSID) and the associated InChI String and InChI Key. The file is made available as a Tab Separated Value (TSV) file with each entry represented as shown:
DTXSID7020001  InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)  FJTNLJLPLJDTRM-UHFFFAOYSA-N

Chemistry Dashboard Data: Massbank Fragment File

EPA'S National Center For Computational Toxicology
A new “Tandem Mass Spectrometry Fragment Summary File” has been added to the downloads page for our mass spectrometry users. This file contains DTXSIDs, structural and neutral mass information from the CompTox Chemistry Dashboard mapped to precursor and MS/MS fragment summaries from mass spectral records submitted to European MassBank (MassBank.EU) and contained within the MASSBANKREF and MASSBANKEUSP lists. For more details download the ZIP file and examine the README file.

Chemistry Dashboard Data: Physprop Analysis

EPA'S National Center For Computational Toxicology
The data associated with the publication “An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling” represents the curated data associated with the OPERA models used to predicted properties for the CompTox Chemistry Data. The data include the training and test data sets as well as the KNIME workflows used to perform the curation of the data. For a full understanding of the data and workflows we recommend...

Chemistry Dashboard Data: Abstract Sifter Files

EPA'S National Center For Computational Toxicology
The Abstract Sifter is a Microsoft Excel based tool that greatly enhances literature searching in PubMed. The tool implements a novel “sifter” functionality for relevance ranking, giving the researcher a way to find articles of interest quickly. The Sifter assists researchers to triage results and keep track of articles of interest. The tool also gives researchers a view of the literature landscape for a set of entities such as chemicals or genes and makes it...

Chemistry Dashboard Data: DSSTox MS Ready Chemical Structures

National Center For Computational Toxicology
The CompTox Chemistry Dashboard can be used by mass spectrometrists for the purpose of structure identification. A normal formula search would search the exact formula associated with any chemical, whether it include solvents of hydration, salts or multiple components. However, mass spectrometry detects ionized chemical structures and molecular formulae searches should be based on desalted, and desolvated structures with stereochemistry removed. We refer to these as “MS ready structures” and the MS-ready mappings are delivered...

Chemistry Dashboard Data: DSSTox Identifiers Mapped to CAS Numbers and Names

EPA'S National Center For Computational Toxicology
The DSSTox Identifiers file is in Excel format and includes the CAS Number, DSSTox substance identifier (DTXSID) and the Preferred Name.

Chemistry Dashboard Data: PubChem DTXSID Mapping File

EPA'S National Center For Computational Toxicology
The DSSTox to PubChem Identifiers mapping file is in TXT format and includes the PubChem SID, PubChem CID and DSSTox substance identifier (DTXSID).

High-Throughput Toxicokinetics Data

EPA'S National Center For Computational Toxicology
It is important to link the external dose of a chemical to an internal blood or tissue concentration; this process is called toxicokinetics. EPA researchers measure the critical factors that determine the distribution and metabolic clearance for hundreds of chemicals and incorporate these data into computer models. The high-throughput toxicokinetic data can be paired with the high-throughput screening data to estimate real-world exposures. �

High-Throughput Toxicokinetics Data

EPA'S National Center For Computational Toxicology
It is important to link the external dose of a chemical to an internal blood or tissue concentration; this process is called toxicokinetics. EPA researchers measure the critical factors that determine the distribution and metabolic clearance for hundreds of chemicals and incorporate these data into computer models. The high-throughput toxicokinetic data can be paired with the high-throughput screening data to estimate real-world exposures. �

GitHub ToxCast Data Pipeline R Package

EPA'S National Center For Computational Toxicology
The tcpl package was developed to process high-throughput and high-content screening data generated by the ToxCast program. ToxCast is screening thousands of chemicals with hundreds of assays coming from numerous and diverse biochemical and cell-based technology platforms. The diverse data, received in heterogeneous formats from numerous vendors, are transformed to a standard computable format and loaded into the tcpl database by vendor-specific R scripts. Once data is loaded into the database, ToxCast utilizes the generalized...

GitHub ToxCast Data Pipeline R Package

EPA'S National Center For Computational Toxicology
The tcpl package was developed to process high-throughput and high-content screening data generated by the ToxCast program. ToxCast is screening thousands of chemicals with hundreds of assays coming from numerous and diverse biochemical and cell-based technology platforms. The diverse data, received in heterogeneous formats from numerous vendors, are transformed to a standard computable format and loaded into the tcpl database by vendor-specific R scripts. Once data is loaded into the database, ToxCast utilizes the generalized...

CRAN ToxCast Data Pipeline R Package

EPA'S National Center For Computational Toxicology
The tcpl package was developed to process high-throughput and high-content screening data generated by the ToxCast program. ToxCast is screening thousands of chemicals with hundreds of assays coming from numerous and diverse biochemical and cell-based technology platforms. The diverse data, received in heterogeneous formats from numerous vendors, are transformed to a standard computable format and loaded into the tcpl database by vendor-specific R scripts. Once data is loaded into the database, ToxCast utilizes the generalized...

CRAN ToxCast Data Pipeline R Package

EPA'S National Center For Computational Toxicology
The tcpl package was developed to process high-throughput and high-content screening data generated by the ToxCast program. ToxCast is screening thousands of chemicals with hundreds of assays coming from numerous and diverse biochemical and cell-based technology platforms. The diverse data, received in heterogeneous formats from numerous vendors, are transformed to a standard computable format and loaded into the tcpl database by vendor-specific R scripts. Once data is loaded into the database, ToxCast utilizes the generalized...

Tipping Point CSV

EPA'S National Center For Computational Toxicology
Tipping Point data in CSV. EPA researchers develop mathematical models to predict perturbation of biological systems and determine when cellular systems are no longer able to recover. EPA researchers use these models to determine the �Tipping Point�, the point when biological systems are unable to recover from or adapt to chemical exposure. When cellular systems are unable to recover, chemical exposures could lead to adverse outcomes such as cancer.

Resource Types

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  • 2018
    161
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  • 2018
    146
  • 2017
    832

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  • U.S. Environmental Protection Agency
    978