Deep learning-driven scaffold hopping in the discovery of Akt kinase inhibitors

A deep conditional transformer neural network, SyntaLinker, was used for scaffold hopping in the discovery of Akt inhibitors. A novel Akt kinase inhibitor 1d with high potency (Akt1 IC 50 = 88 nM, U937 IC 50 = 0.39 μM) was discovered.