Table 7.
Selected association rules for the antiTB dataset
| 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 |
|
|
| 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% |