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. Author manuscript; available in PMC: 2019 Oct 1.
Published in final edited form as: Mol Pharm. 2018 Apr 26;15(10):4346–4360. doi: 10.1021/acs.molpharmaceut.8b00083

Table 1.

Differences in descriptors between active and inactive Mtb compounds - Training set (mean±SEM) 100 nM.

Number Class AlogP MW Number of
Aromatic
Rings
Hydrogen
Bond
Acceptors
Hydrogen
Bond
Donors
Number of rings Rotatable
Bonds
FPSA
18241 inactive 3.80 ± 0.01 378.59 ± 1.02 2.62 ± 0.008 4.51 ± 0.02 1.10 ± 0.009 3.48 ± 0.01 5.35 ± 0.04 0.23 ± 0.00072
645 active 3.50 ± 0.074 427.54 ± 5.43 2.10 ± 0.044 6.04 ± 0.10 1.43 ± 0.05 3.39 ± 0.05 6.75 ± 0.19 0.25 ± 0.0038
2 tailed T test p value <.0001 <.0001 <.0001 <.0001 <.0001 0.09 <.0001 <.0001