Table 7 Selected association rules for the antiTB dataset
From: Fast rule-based bioactivity prediction using associative classification mining
Association rules | Support | Confidence |
|---|---|---|
MDL | ||
1 | [#7]~[#6]~[#8] AND *!@[#8]!@* → class = active | 23.10% 75.14% |
2 | Not [#7]~*~*~[#8] AND not [#7]!:*:* → class = inactive | 21.38% 75. 50% |
3 | [#7]~[#6]~[#8] AND *~*(~*)(~*)~* → class = active | 18.95% 81.98% |
4 | [#7]~*~[CH2]~* AND [#8]~[#6]~[#8] → class = active | 18.37% 76.80% |
Property | Â | Â |
5 | ALogP[0.985 - 4.446] AND Num_RingBonds[>19] AND ADMET_CYP2D6[=0 ] → class = active | 9.55% 74.64% |
6 | Num_Hydrogens[18–50] AND Molecular_Solubility[−12.036 - -7.198] AND Molecular_SASA[690.864 - 1058.920] → class = inactive | 9.03% 78.31% |
7 | Molecular_FractionalPolarSASA[0.140 - 0.312] AND Molecular_Solubility[−12.036 - -7.198] AND ChemAxon_HBD[>3] → class = inactive | 9.00% 91.84% |
8 | Num_Bonds[<30] AND ChemAxon_TPSA[<46.170] AND Molecular_FractionalPolarSASA[<0.140] → class = active | 9.00% 81.57% |