FIG 5.

SERF identifies small molecules susceptible to efflux pumps. (A) Molecular descriptors of a test set of ∼440 actives (∼320 pumped molecules and ∼120 nonpumped molecules) that were excluded from the training set were used by SERF to identify molecules susceptible to efflux. SERF predicted some 274 molecules, of which 260 were validated by dose-response potency analysis. (B) The Venn diagram represents the accuracy and predictive power of SERF to identify efflux-susceptible molecules, as determined by empirical assessment and validation: 260 molecules were correct predictions, 14 molecules were incorrect predictions, and 61 molecules were not identified by SERF to be efflux susceptible.