Research Article

An Infrastructure to Mine Molecular Descriptors for Ligand Selection on Virtual Screening

Table 6

Ligands selection results considering the rules induced by decision trees. Column 1 describes the experiment that induced the decision tree. Column 2 describes the extracted rules. Column 3 shows the respective class of each selected rule and Column 4 describes the total number of selected ligands according to each rule.

Tree Rules Class Selection

2 classes
Method 2
MwT > 232.239
and
> 3.76
Good 1,945,022
MwT > 277.369
and
≤ 3.76
Good 4,003,380

4 classes
Method 2
MwT > 232.239,
MwT ≤ 277.369,
and
> 3.88
Good 33,211
MwT > 277.369
and
NBR ≤ 3
Good 947,028
MwT > 277.369,
MwT ≤ 319.313,
and
NBR > 3
Good 634,513
MwT > 319.316
and
NBR > 3
Excellent 1,043,884