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A Zhavoronkov, YA Ivanenkov, A Aliper, MS Veselov, VA Aladinskiy, AV Aladinskaya, VA Terentiev, DA Polykovskiy, MD Kuznetsov, A Asadulaev, Y Volkov, A Zholus, RR Shayakhmetov, A Zhebrak, LI Minaeva, BA Zagribelnyy, LH Lee, R Soll, D Madge, L Xing, T Guo and A Aspuru-Guzik
Abstract
We have developed a deep generative model, generative tensorial reinforcement learning (GENTRL), for de novo small-molecule design. GENTRL optimizes synthetic feasibility, novelty, and biological activity. We used GENTRL to discover potent inhibitors of discoidin domain receptor 1 (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.
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