Table 3.
Classification of 5-HT2B Active and Nonactive Compounds Using Shape Signatures or MOE Descriptors with Different Methods
| leave-42-out testingd |
||||||
|---|---|---|---|---|---|---|
| classification methoda | descriptorsb | 10-fold cross-validationc (%) | SE (%) | SP (%) | Q (%) | C |
| SVM | shape only | 80 | 81 | 59 | 73 | 0.424 |
| UFS-SVM | shape + charges | 87 | 91 | 69 | 83 | 0.638 |
| UFS-SVM | MOE (2D) | 87 | 91 | 70 | 84 | 0.640 |
| UFS-SOMe | shape + charges | 86 | 78 | 54 | 70 | 0.345 |
| k-NN (k = 3) | shape only | 69 | 86 | 46 | 72 | 0.352 |
| k-NN (k = 1) | shape + charges | 74 | 93 | 53 | 79 | 0.527 |
a
The specified values of k for k-NN classifications are those that yield the maximum average overall prediction accuracies Q for the leave-42-out experiments.
b
“Shape only” labels descriptor sets derived from the 1D Shape Signatures histograms, and “shape + charges” designates descriptors sets based on the 2D Shape Signatures histograms.
c
This column lists prediction accuracies estimated from 10-fold cross-validations performed on the entire data set.
d
The tabulated values of SE, SP, Q, and C are averages over 30 different hold-out test sets.
e
On average, one active and one nonactive molecule were unclassified.