Table 2.
Differences in descriptors between active and inactive Mtb compounds - Training set (mean±SEM) 1 µM.
Number | Class | AlogP | MW | Number of Aromatic Rings |
Hydrogen Bond Acceptors |
Hydrogen Bond Donors |
Number of rings |
Rotatable Bonds |
FPSA |
---|---|---|---|---|---|---|---|---|---|
16535 | inactive | 3.82 ± 0.01 | 377.39 ± 1.07 | 2.62 ± 0.009 | 4.47 ± 0.02 | 1.10 ± 0.01 | 3.47 ± 0.01 | 5.35 ± 0.04 | 0.23 ± 0.00075 |
2351 | active | 3.63 ± 0.04 | 400.24 ± 2.84 | 2.51 ± 0.023 | 5.17 ± 0.05 | 1.16 ± 0.03 | 3.53 ± 0.03 | 5.72 ± 0.10 | 0.24 ± 0.002 |
2 tailed T test p value | <.0001 | <.0001 | <.0001 | <.0001 | 0.04 | 0.07 | 0.0006 | <.0001 |