Pteridines checked for Pan-assay interference compounds with the FAF-Drugs4 webserver (https://fafdrugs4.rpbs.univ-paris-diderot.fr/, last checked August 2020 and Lagorce et al. (2015) Nucleic Acids Res. 43, W200–207). Archive of PAINS filtering and ADME-Tox prediction results from FAF-Drugs4 run performed April 2019 with compound SMILES as input: applied_filters.txt: list of filters used; compound.sdf, accepted.sdf, intermediate.sdf, rejected.sdf, covalent_inhibitors.sdf and pains.sdf: compound structure files without hydrogens in the different categories as indicated by file name; accepted-pH74.sdf, intermediate-pH74 and rejected-pH74.sdf: compound structure files of compounds in the different categories with hydrogens added; groups.csv and PAINS.csv: comma-separated files showing which groups were detected; results.csv: comma-separated file of predicted ADMET descriptors and filtering results. Compounds were renamed during the run and manual curation of the files has been performed to unify compound identifiers.

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