Computational protocol: QSAR ligand dataset for modelling mutagenicity, genotoxicity, and rodent carcinogenicity

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Protocol publication

[…] SMILES structures were generated using ChemAxon JChem for Office from CAS Numbers or chemical names.These structures were curated using ChemAxon Standardizer to remove salts and solvents and aromatized. [...] The CfsSubsetEval algorithm selected subsets of structural descriptors (generated by PaDEL Descriptor ) for each dataset. [...] Attribute Importance Scores were calculated from each RandomForest QSAR model (, , , , , , , ).Fig. 1Fig. 1 […]

Pipeline specifications

Software tools JChem for Office, PaDEL-descriptor, randomforest
Applications Drug design, Miscellaneous
Organisms Rattus norvegicus, Mesocricetus auratus, Caenorhabditis elegans