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.
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