A paper published in Nature Biotechnology
02 Sep 2019Insilico Medicine published an article in Nature Biotechnology coauthored by our members Maxim Kuznetsov and Daniil Polykovskiy. The paper describes a timed challenge, where the new machine learning system called Generative Tensorial Reinforcement Learning (GENTRL) designed six novel inhibitors of DDR1, a kinase target implicated in fibrosis and other diseases, in 21 days. Four compounds were active in biochemical assays, and two were validated in cell-based assays. One lead candidate was tested and demonstrated favorable pharmacokinetics in mice.