Table 5:
Top 5 enriched chemotypes per consensus-alert defined reaction domain for the Tox21 dataset
| Reaction_domain | ToxPrint | TP | Odds Ratio | P-val |
|---|---|---|---|---|
| MA | bond:C#N_nitrile_ab-unsaturated | 16 | 20.95 | 1.33643E-12 |
| ring:fused_[5_6]_indene | 3 | 19.23 | 0.003416 | |
| bond:N=N_azo_aromatic | 30 | 17.46 | 4.42522E-21 | |
| bond:C(=O)O_carboxylicEster_alkenyl | 118 | 15.74 | 1.12978E-73 | |
| chain:aromaticAlkene_Ph-C2_acyclic_generic | 98 | 15.34 | 3.70467E-61 | |
| Acyl | bond:N=C=O_isocyanate_[O_S] | 27 | 209.63 | 1.23981E-24 |
| bond:N=C=O_isocyanate_generic | 18 | 138.44 | 2.46705E-16 | |
| bond:C=O_acyl_halide | 28 | 72.52 | 1.79837E-23 | |
| bond:C(=O)O_acidAnhydride | 26 | 50.39 | 7.49293E-21 | |
| ring:hetero_[5_6]_N_isoindole_1-one | 19 | 29.24 | 3.99817E-14 | |
| S N 2 | bond:CX_halide_alkyl-X_ethyl | 140 | 323.62 | 2.4999E-148 |
| bond:CX_halide_alkyl-X_aromatic_alkane | 27 | 311.05 | 9.98123E-29 | |
| bond:CX_halide_alkyl-X_aromatic_generic | 27 | 311.05 | 9.98123E-29 | |
| bond:CX_halide_alkyl-Cl_ethyl | 95 | 304.65 | 9.3452E-100 | |
| bond:CX_halide_alkyl-X_benzyl_generic | 21 | 239.76 | 2.93727E-22 | |
| SB | bond:C=O_aldehyde_aromatic | 6 | 41.78 | 4.45712E-05 |
| bond:C=O_aldehyde_generic | 20 | 30.77 | 2.23394E-13 | |
| chain:alkeneBranch_mono-ene_2-butene_2-propyl_(tiglate) | 4 | 25.93 | 0.001856254 | |
| chain:alkeneBranch_diene_2_6-octadiene | 4 | 25.93 | 0.001856254 | |
| bond:CC(=O)C_ketone_aromatic_aliphatic | 3 | 9.35 | 0.0244 | |
| S N Ar | bond:CX_halide_aromatic-X_generic | 131 | 856.24 | 1.0054E-110 |
| bond:CX_halide_aromatic-Cl_dichloro_pyridine_(1_2-) | 12 | 822.1 | 1.8706E-21 | |
| bond:CX_halide_aromatic-Cl_dichloro_pyridine_(1_4-) | 12 | 411 | 1.29203E-20 | |
| bond:CX_halide_aromatic-X_trihalo_benzene_(1_2_3-) | 29 | 385.54 | 3.29585E-48 | |
| bond:X[any]_halide | 131 | 331.07 | 2.4174E-69 |