Figure 13

Predicted P4up chemicals from the MC set of chemicals. The x-axis represents the number of ToxPrints significant for P4up, the y-axis represents the probability prediction to be P4up, and the applicability model is in blue (minimal similarity score with the first chemicals in the training set). Chemicals structural are represented in the figure: 46. n-(9-oxo-2-fluorenyl)acetamide (3096–50–2), 47. 12-methylbenz(a)anthracene-7-carboxaldehyde (13,345–61–4), 48. estradiol dipropionate (113–38–2), 49. 2,7-dinitrofluorene (5405–53–8), 50. 2-nitrofluorene (607–57–8), 51. 4-aminostilbene (834–24–2), 52. anti-benzo[a]chrysene-11,12-diol-13,14-epoxide (132,832–26–9), 53. Leucomalachite green (129–73–7), 54. 4-biphenylamine (92–67–1), 55. p-aminobiphenyl hydrochloride (2113–61–3), 56. 2,4-diaminoanisole sulfate (39,156–41–7), 57. 2-aminofluorene (153–78–6), 58. estradiol valerate (979–32–8), 59. 4,4′-methylenebis(2-chloroaniline) (101–14–4) and 60. 3,2′-dimethyl-4-aminobiphenyl (13,394–86–0).