Fig. 7: Model testing on additional compounds.
a Ten compounds labeled C0-C9 structurally classified using the color code defined Fig. 1a. b Model prediction associated with the ten compounds (solid black line) against the target class (gray bars) assigned from the IC50 ratio measured experimentally in Pseudomonas aeruginosa. The prediction quantifies the probability that a given testing compound is a strong permeator, p1. Error bars are the standard deviation of 100 model runs. Orange line is the maximum uncertainty (i.e., random) classification value of 0.5. The value of p1 of compound C6 lies very close to this high uncertainty value. c Ranges of high-ranked descriptors as singles (top), duets (center), and triplets (bottom) for the testing compounds and classification given by the model. Each panel shows how these compounds' properties compare to the classification boundary of the training set (dark line or plane).
