TABLE 1

Composition of training and test set

Transport ModelMRP4BSEP
Training set total (inhibitors/noninhibitors)57 (34/23)171 (43/128)
Test set total (inhibitors/noninhibitors)29 (17/12)86 (22/64)
Pharmacophore training subseta99
Pharmacophore test setb77247

  • ↵a Subset of drugs from the training set used to develop the pharmacophore.

  • ↵b Drugs not included in the pharmacophore training set were moved to the test set.