Having ascertained the model's validity, we started the sampling procedure with three proprietary malaria inhibitors as seed molecules. We sampled in total 282 new virtual molecules and calculated their molecular properties (e.g., molecular weight, cLogP, as well as synthetic accessibility scores, SAS ). The distributions of those properties are very similar to the distributions computed over the training molecules (see Figure ), thus demonstrating that JAEGER can generate realistic molecules with properties comparable to those tested in the assay. Consensus modeling of activity was achieved by predicting the activity of the sampled molecules with a pQSAR model built for the same P. falciparum proliferation assay. The correlation of prediction with experimental values of the pQSAR model was r 2 = 0.63 on a random split test set. From the original list of 282 virtual molecules, only the compounds with the top four pQSAR pIC50 predictions were selected for synthesis. Among these four, only two compounds (compounds 1 and 2) were synthesized. The properties of these two compounds (Table ) conform well with Lipinski's rule of five 20 . For those two compounds, we computed their Tanimoto similarities to the training set (Figure ). We observed that the bulk of compounds in the training set were substantially dissimilar from the synthesized compounds (mean Tanimoto similarities of 0.18 and 0.17 respectively). We also report the Tanimoto similarities to the seed molecule, as well as to the molecules' nearest neighbors in the training set and the entire Novartis compound archive (Table ). The similarity values are all below 0.67, indicating that these two compounds are different from existing chemical matter.