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. 2013 Sep 19;54(1):218–229. doi: 10.1021/ci400289j

Table 2. Models Obtained from Common Molecular Descriptors Distributiona.

    confusion matrix
       
property intersection point TP TN FP FN sensitivity specificity MCC accuracy
H-Acc 2.5b 902 156 385 165 0.85 0.29 0.16 0.66
H-Don 3.5c 1005 108 433 62 0.94 0.20 0.22 0.69
LogP 3 886 334 208 180 0.83 0.62 0.45 0.76
LogS –4 896 355 186 171 0.84 0.66 0.50 0.78
MR 10 894 373 168 173 0.84 0.69 0.53 0.79
MolWt 300 1013 238 303 54 0.95 0.44 0.48 0.78
N+O 3.5d 883 168 373 184 0.83 0.31 0.16 0.65
a

Note: H-Acc, number of hydrogen bond acceptor; H-Don, number of hydrogen bond donors, LogP, logarithm of partition coefficient (octonal/water); LogS, logarithm of water solubility; MR, molar refractivity, MolWt, molecular weight, N + O, number of nitrogen and oxygen.

b

H-Acc ≤ 2, noninhibitors; H-Acc ≥ 3, inhibitors.

c

H-Don ≤ 3, inhibitors; H-Don ≥ 4, noninhibitors.

d

N+O ≤ 3, noninhibitors; N+O ≥ 4, inhibitors.