Fig. 4

Precision-recall curves given by the PARP1-specific SFs based on combined Morgan fingerprints and PLEC features. To generate PARP1-specific ML SFs, docked poses of the PARP1-ligand complex were encoded as Morgan fingerprint (MF) features combined with PLEC fingerprints. The resulting features were used by each of the following classification (left) and regression (right) learning algorithms: RF (purple, dashed line), XGB (green, dashed line), SVM (blue, dashed line), ANN (sienna, dashed line), and DNN (violet, dashed line). The PR curve of each target-specific ML SF is that of the training-test run giving an NEF1% equal (or closest) to the median NEF1% across 10 runs (chosen at random if multiple runs satisfy this criterion). Further details are provided in Additional file 1: Table S2