Figure 4.

Results of the VS experiments for each target for the overall best fingerprints. (a,b) ROC-AUC of the VS experiments for DUD and MUV data sets for the fingerprint from model C (ours, red diamond), autoencoder fingerprint (auto, green circle), 2D fingerprint laval (laval, blue triangle), and 2D fingerprint ap (ap, orange triangle). The light-colored scattered dots indicate 50 independent experiments, while the highlighted data points indicate the average value. For each data set, the background color in the figure corresponds to the best performing fingerprint color. In the VS experiment, for the DUD database, fingerprint laval was the best performing fingerprint among 28 2D fingerprints, and in the MUV database, fingerprint ap was the best performing one among all the 2D fingerprints. (c) Summary of the VS experiments concluded that the four fingerprints, ours, auto, laval, and ap, obtained the best performance on 18, 7, 6, and 7 data sets, respectively.