Deep learning enables rapid identification of potent DDR1 kinase inhibitors | AISC

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Canada LLMs Explained - Aggregate Intellect - AI.SCIENCE
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Published on ● Video Link: https://www.youtube.com/watch?v=ybF_MNRLXoA


Duration: 1:11:55
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For slides and more information on the paper, visit https://aisc.ai.science/events/2019-10-23

Discussion lead: Alex Zhebrak


Motivation:
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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