Table 4 Details of the Top 10 descriptors from the best RF models, including average (M) of the descriptor values for each group of E2up, P4up and H295R, with an associated p-value significance (*** < 0.005).

From: Cheminformatics analysis of chemicals that increase estrogen and progesterone synthesis for a breast cancer hazard assessment

Descriptors

M E2up

M P4up

M H295R

MOE-type descriptors

PEOE_VSA7

MOE-type descriptors using partial charges and surface area contributions

31.67 ± 16.38***

33.80 ± 18.35***

24.35 ± 20.22

SEStatefrag17

E-states for the fragment aasC (two aromatic bonds, one single bond and a carbon)

1.56 ± 1.76***

1.70 ± 1.96***

0.92 ± 1.72

Physicochemical descriptors

LogVP_pred

Log Vapor pressure prediction (degree Celsius)

− 5.72 ± 2.51***

− 6.06 ± 2.57***

− 4.44 ± 3.33

LogKOA_pred

Log of octanol/air partition coefficient prediction

8.95 ± 1.45***

9.18 ± 1.58***

7.80 ± 2.38

LogHL_pred

Log of Henry’s Law constant (air/water partition coefficient) at 25C prediction

− 7.26 ± 1.57**

− 7.56 ± 1.50***

− 6.76 ± 2.20

BP_pred

Boiling point prediction

328.23 ± 53.09***

334.25 ± 58.50***

285.70 ± 80.64

Molecular property descriptor

qed

quantitative estimation of drug-likeness

0.63 ± 0.14***

0.61 ± 0.14***

0.54 ± 0.16

UI

Unsaturation index

3.31 ± 0.86***

3.45 ± 0.71***

2.54 ± 1.34

Topological descriptor

Hato

Harmonic topological index proposed by Narnumi

1.81 ± 1.68***

1.78 ± 0.158***

1.70 ± 0.20

Composition

ArBoundCount

Count of aromatic bound

9.42 ± 5.52***

9.90 ± 5.83***

6.0 ± 6.03

Cfrag17

Count of fragment aasC (two aromatic bonds, one single bond and a carbon)

3.14 ± 1.89***

3.37 ± 1.99***

2.01 ± 2.22

Basak descriptors

IC1

“Steric hindrance” around a path of order 1

2.61 ± 0.48***

2.70 ± 0.39***

2.52 ± 0.55

IC2

“Steric hindrance” around a path of order 2

3.39 ± 0.62***

3.50 ± 0.58***

3.11 ± 0.75

Bcut

Bcutm1

Lowest eigen value 1 of Burden matrix/weighted by atomic mass

3.68 ± 0.44***

3.72 ± 0.51***

3.56 ± 0.65

Bcutv1

Lowest eigen value 1 of Burden matrix/weighted by vander Waals volumes

3.87 ± 0.12***

3.89 ± 0.11***

3.78 ± 0.20

Connectivity

Chi6ch

Simple molecular connectivity Chi indices for cycles of 6

0.13 ± 0.08***

0.13 ± 0.08***

0.09 ± 0.09

  1. Student-test or Wilcoxon test (if descriptor distribution was not normal) were applied.
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