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. 2015 Dec 2;7(1):89–93. doi: 10.1021/acsmedchemlett.5b00390

Table 1. Descriptors Chosen for pMPO.

  p-value x̅d σd x̅nd σnd z w
TPSA 1.5 × 10–37 51 28 87 39 0.53 0.33
TPSAa 6.6 × 10–35            
HBA 2.2 × 10–28            
HBD 2.6 × 10–25 1 1 2 1.4 0.42 0.27
MW 2.3 × 10–10 305 94 399 136 0.25 0.16
nAtoms 9.9 × 10–9            
cLogDb 2.7 × 10–7 1.8 1.9 0.8 2.8 0.20 0.13
cLogPc 1.1 × 10–6            
cLogPb 1.5 × 10–5            
ALogP98 2.2 × 10–5            
mbpKa 2.2 × 10–4 8.1 2.2 7.2 2.7 0.19 0.12
mapKa 1.6 × 10–2            
fsp3 4.9 × 10–1            
nArom 9.3 × 10–1            
a

TPSA with sulfur atom counted as polar atom.

b

Calculated by ACD v15.

c

Biobyte cLogP v9. x̅d and σd are the mean and standard deviation for desired molecules, respectively, and x̅nd and σnd are that of undesired molecules. z corresponds to z-score and w corresponds to weight that determines the contribution of the descriptor to the final pMPO score.