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 |
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.
H-Acc ≤ 2, noninhibitors; H-Acc ≥ 3, inhibitors.
H-Don ≤ 3, inhibitors; H-Don ≥ 4, noninhibitors.
N+O ≤ 3, noninhibitors; N+O ≥ 4, inhibitors.