Fig. 6.

Predicting drug-likeness for molecular synthesis. Receiver operating characteristic plot assessing the accuracy of the prediction of drug-likeness from molecular fragments. The following Lipinski’s descriptors are considered: Molecular weight (MW), the number of hydrogen bond acceptors (HBA), the octanol–water partition coefficient (logP), and the number of hydrogen bond donors (HBD). TPR is the true positive rate, FPR is the false positive rate, the gray area corresponds to the accuracy of a random classifier