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Tandem Mass Spectrometry Fragment Summary File 08/22/2017

Cameron Clark & Antony Williams
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.

PubMed Abstract Sifter 07/06/2017

Cameron Clark & Antony Williams
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...

DSSTox Synonyms File 12/14/2016

Cameron Clark & Antony Williams
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.

DSSTox Synonyms File

Cameron Clark & Antony Williams
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.

DSSTox Predicted Property Data 12/14/2016

Cameron Clark & Antony Williams
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...

DSSTox Predicted Property Data 12/14/2016

Cameron Clark & Antony Williams
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...

DSSTox Mapping File 12/14/2016

Cameron Clark & Antony Williams
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

PHYSPROP Analysis File 12/14/2016

Cameron Clark & Antony Williams
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...

DSSTox MS Ready Mapping File 11/14/2016

Cameron Clark & Antony Williams
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...

DSSTox Identifiers Mapped to CAS Numbers and Names File 11/14/2016

Cameron Clark & Antony Williams
The DSSTox Identifiers file is in Excel format and includes the CAS Number, DSSTox substance identifier (DTXSID) and the Preferred Name.

DSSTox Identifier to PubChem Identifier Mapping File 11/14/2016

Cameron Clark & Antony Williams
The DSSTox to PubChem Identifiers mapping file is in TXT format and includes the PubChem SID, PubChem CID and DSSTox substance identifier (DTXSID).

OPERA Model Paper Data

Antony Williams
Data associated with the OPERA Model paper authored by Kamel Mansouri and Tony Williams.

The Chemical and Products Database (CPDat) MySQL Data File

Antony Williams
Quantitative data on product chemical composition is a necessary parameter for characterizing near-field exposure. This data set comprises reported and predicted information on >75,000 chemicals contained in >15,000 consumer products. The data’s primary intended use is for exposure, risk, and safety assessments. The data set includes specific products with quantitative or qualitative ingredient information, which has been publicly disclosed through material safety data sheets (MSDS) and ingredient lists. A single product category from a refined...

DSSTox SDF File 10-11-2017

Cameron Clark
DSSTox SDF File October 2017

DSSTox SDF File 10-11-2017

Cameron Clark
DSSTox SDF File October 2017

The Chemical and Products Database (CPDat) MySQL Data File

Antony Williams
Quantitative data on product chemical composition is a necessary parameter for characterizing near-field exposure. This data set comprises reported and predicted information on >75,000 chemicals contained in >15,000 consumer products. The data’s primary intended use is for exposure, risk, and safety assessments. The data set includes specific products with quantitative or qualitative ingredient information, which has been publicly disclosed through material safety data sheets (MSDS) and ingredient lists. A single product category from a refined...

The Chemical and Products Database (CPDat) MySQL Data File

Antony Williams
Quantitative data on product chemical composition is a necessary parameter for characterizing near-field exposure. This data set comprises reported and predicted information on >75,000 chemicals contained in >15,000 consumer products. The data’s primary intended use is for exposure, risk, and safety assessments. The data set includes specific products with quantitative or qualitative ingredient information, which has been publicly disclosed through material safety data sheets (MSDS) and ingredient lists. A single product category from a refined...

Chemical and HTS Profiling of 63 Cleft Palate Teratogens from ToxCast

Nancy Baker, Nisha S. Sipes, Christopher Grulke, Maxwell C.K. Leung, Jill A. Franzosa, Barbara D. Abbott, Richard S. Judson, Thomas B. Knudsen, 0000-0002-2348-9633, 0000-0001-5606-7560 & 0000-0002-9678-8175
Chemical and HTS Profiling of 63 Cleft Palate Teratogens from ToxCast

Integration of Different Data-gap Filling Techniques to Facilitate Assessment of Polychlorinated Biphenyls: A Proof of Principle Case Study

Prachi Pradeep, Laura Macaulay, Geniece Lehmann, Richard Judson, Grace Patlewicz, 0000-0003-3863-9689, 0000-0002-2348-9633 & 0000-0002-9219-4249
Integration of Different Data-gap Filling Techniques to Facilitate Assessment of Polychlorinated Biphenyls: A Proof of Principle Case Study

A Systematic Evaluation of Analogs for Read-across Prediction of Estrogenicity

Prachi Pradeep, Kamel Mansouri, Grace Patlewicz, Richard Judson, 0000-0002-9219-4249, 0000-0003-3863-9689 & 0000-0002-2348-9633
A Systematic Evaluation of Analogs for Read-across Prediction of Estrogenicity

BMDExpress Data Viewer A Visualization Tool to Analyze BMDExpress Datasets

Byron Kuo, Francina Webster, Russell S. Thomas, Carole L. Yauk & 0000-0002-2340-0301
BMDExpress Data Viewer A Visualization Tool to Analyze BMDExpress Datasets

Adverse Outcome Pathway for Embryonic Vascular Disruption: ToxCast HTS predictive model qualified by a validated human angiogenesis assay

Thomas B. Knudsen, NC Kleinstreuer, T Heinonen & 0000-0002-9678-8175
Adverse Outcome Pathway for Embryonic Vascular Disruption: ToxCast HTS predictive model qualified by a validated human angiogenesis assay

ToxCast Assay Network (TCAN) Viewer: A Big-Picture Visualization Tool for High-throughput Assays and Environmental Chemicals

Parth Kothiya, Jimmy Phuong & Matt Martin
ToxCast Assay Network (TCAN) Viewer: A Big-Picture Visualization Tool for High-throughput Assays and Environmental Chemicals

Building an Adverse Outcome Pathway Framework through HTS Data and Literature Mining Integration

Nancy Baker, Nisha S Sipes, N. Shane Hutson, Thomas B. Knudsen & 0000-0002-9678-8175
Building an Adverse Outcome Pathway Framework through HTS Data and Literature Mining Integration

Causal Inferences from ToxCast Data: molecular pathways and cellular processes for cleft palate

Nancy Baker, Nisha S Sipes, Christopher Grulke, Richard Judson, Thomas B. Knudsen, 0000-0002-9678-8175, 0000-0002-2348-9633 & 0000-0001-5606-7560
Causal Inferences from ToxCast Data: molecular pathways and cellular processes for cleft palate

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Publication Year

  • 2017
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  • 2017
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