Fig. 6

The prediction results of the example drugs. Drugs that were correctly predicted by the D-MPNN with RDKit descriptors classifier as growth inhibitors of hypomorphs within the target gene groups (Top black box). Name and structure of compounds with false-negative predictions (Bottom grey box). A Octoclothepin is an ATPase inhibitor of ParA in Cluster 5. B Amsacrine is an inhibitor of TopA in Cluster 8. C Compound 14_palencia is an inhibitor of LeuS of in Cluster 2 (D–F) Three AspS (in Cluster 2) inhibitors (GSK85A, GSK92A, GSK97C) were predicted to be active in all gene groups. G, H Actinonin and BB-3497 are two inhibitors of Def in Cluster 6. (I, J) SC-6655281 and VCC234718 inhibit GuaB2 in cluster 12