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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 3.

Figure 3.

Substructure filter-based methods for flagging promiscuous and/or assay interference compounds detecting promiscuous bioactives in PubChem. (A) At the 5% promiscuity cutoff, PAINS filters (red) are enriched 3.85-fold for promiscuous bioactives (p < 10−10, χ2 test) and Lilly MedChem filters (yellow) are enriched 1.85-fold for promiscuous bioactives (p < 10−10, χ2 test). (B) PAINS filters have a lower sensitivity than the Lilly MedChem filters for promiscuous bioactive compounds in PubChem. (C) However, PAINS filters have a 95% specificity for promiscuous actives, while Lilly MedChem filters have 67.5% specificity. ***: p < 0.0001.