Table 1 Mean (SD) of molecular descriptors from the M.tb datasets, compared actives and inactives
From: Designing of inhibitors against drug tolerant Mycobacterium tuberculosis (H37Rv)
Descriptor | Rep_dataset | NRep_dataset | Rep_dataset vs. NRep_dataset | |||
|---|---|---|---|---|---|---|
| Â | Inha | NIb | Inha | NIb | Inha | Inha |
Molecular weight | 325.73 (55.07)# | 312.37 (57.71)# | 317.32 (53.42)# | 325.44 (59.78)# | 317.32 (53.42)# | 325.73 (55.07)# |
logP | 2.96 (0.95)# | 2.82 (0.99)# | 2.92 (0.93) | 2.90 (1.02) | 2.92 (0.93) | 2.96 (0.95) |
HBA * | 3.93 (1.35)# | 3.39 (1.29)# | 3.76 (1.36) | 3.70 (1.34) | 3.76 (1.36)# | 3.93 (1.35)# |
HBD ** | 0.97 (0.76) | 1.00 (0.76) | 1.00 (0.76) | 0.97 (0.77) | 1.00 (0.76) | 0.97 (0.76) |
Atom count | 38.31 (8.38) | 37.60 (8.30) | 37.19 (7.62)# | 39.16 (9.11)# | 37.19 (7.62)# | 38.31 (8.38)# |
PSA ! | 74.81 (27.63)# | 64.46 (23.32)# | 72.29 (27.17)# | 69.38 (25.77)# | 72.29 (27.17)# | 74.81 (27.63)# |
RBN !! | 4.58 (2.04)# | 4.40 (1.95)# | 4.35 (1.91)# | 4.73 (2.12)# | 4.35 (1.91)# | 4.58 (2.04)# |