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. Author manuscript; available in PMC: 2021 Dec 30.
Published in final edited form as: J Chem Inf Model. 2018 Jul 23;58(8):1483–1500. doi: 10.1021/acs.jcim.8b00104

Figure 4.

Figure 4.

GSH reactivity predictions for compounds in DrugBank and PubChem. PAINS filters are associated with increased GSH reactivity scores in PubChem, but reactivity is not increased among FDA-approved drugs. (A) Reactivity scores for FDA-approved drugs in DrugBank are comparable between PAINS and non-PAINS, whereas reactivity scores of PubChem PAINS matches are substantially elevated compared to non-PAINS and compared to DrugBank (p = 2.06 × 10−7, Mann–Whitney U-test). While some FDA-approved drugs act via a reactive mechanism, the majority of FDA-approved drugs are not explicitly reactive and not found to be promiscuous bioactives. Outliers are not shown. (B) Compounds active in more than 5% of tested assays in PubChem have substantially higher reactivity scores than nonpromiscuous compounds (p < 10−10, Mann–Whitney U-test). Outliers are not shown. **: p < 0.001. ***: p < 0.0001.