Fig. 5.

Third use-case. a Result of prediction of active compounds for mTOR using the “Get Prediction” function of SmartGraph. Yellow nodes: patterns (BM-scaffolds), nodes depicting structures: compounds, orange and brown nodes: protein targets. This subnetwork is derived from the subnetwork generated by the last use-case of “Automated hypothesis generation for mechanism-of-action” section. b Predicting polypharmacology for compound A (NS-InChI key: QNUKRWAIZMBVCU, PubChem CID: 5289419). Scaffold overlap ratio: 0.89. Predicted targets: ALK (p68 kinase, P19525) and NEK2 (NimA-like protein kinase 1, P07949). Compound A was already tested in EGFR because it is connected to it