Deep learning enables rapid identification of potent DDR1 kinase inhibitors
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...
Paper Details
Title
Deep learning enables rapid identification of potent DDR1 kinase inhibitors
Published Date
Sep 1, 2019
Journal
Volume
37
Issue
9
Pages
1038 - 1040
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