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  • Tox Alert Skin Sensitization
ComponentComponent

Tox Alert Skin Sensitization

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This component flags input molecules upon their skin sensitization potential. The SMARTS encoding the potential reactive site and the domain/mechanism are based on the paper from Enoch et al. 2008 (1) and have been revised by the authors in July 2022. The new SMARTS are stored within the component. Substructure filtering and highlighting of reaction sites are based on RDKit nodes. The expected input is data in SMILES, SDF, Mol or RDKit molecule format. The first output port returns the input table appended with at least four additional columns: the molecule as an RDKit molecule column, a SVG column showing the highlighted potential reactive site, the alert name column and the alert domain column. In case the input molecule contains more than one potential reactive site, the latter three columns are appended for each of them. Molecules not matching any of the SMARTS patterns are returned in the lower part of the table with Alert Name 1 “Non”. The second output port returns erroneous molecules that can’t be converted to a RDKit molecule. (1) Enoch SJ, Madden JC, Cronin MTD. Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (2008) SAR QSAR Environ Res. 2008;19(5-6):555-78. doi: 10.1080/10629360802348985.

Component details

Input ports
  1. Type: Table
    Table containing chemical data in SMILES, SDF, Mol or RDKit format.
Output ports
  1. Type: Table
    Input data containing valid molecules, plus columns containing the flag(s). Three columns are appended for each alert the molecule matches.
  2. Type: Table
    Input molecules that could not be converted to a RDKit molecule.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.6.2
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    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.6.2

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    knime
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    KNIME Javasnippet Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.6.0

    KNIME profile image
    knime
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    KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.6.0

    KNIME profile image
    knime
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    RDKit Nodes Feature Trusted extension

    NIBR

    Version 4.5.0

    manuelschwarze
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Legal

By using or downloading the component, you agree to our terms and conditions.

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