Supplementary Figure 2: Smoothed representation of the General Kinase and Trending SOMs. | Nature Biotechnology

Supplementary Figure 2: Smoothed representation of the General Kinase and Trending SOMs.

From: Deep learning enables rapid identification of potent DDR1 kinase inhibitors

Supplementary Figure 2

(a) Representation of Trending SOM, a Kohonen-based reward function that discriminates “novel” compounds from “old” compounds considering the application priority date of lead compounds disclosed in patents by major pharmaceutical companies. (b) Representation of neurons populated with kinase inhibitors. (c) Representation of neurons populated by molecules with no experimental activity against kinases. (d) Neurons were selected based on PF (circles) and subsequently were used for reward. Within the Specific Kinase SOM (not depicted) we observed that DDR1 inhibitors were distributed in the ensemble of topographically proximal neurons. Finally, we selected those structures which were located in DDR1 associated neurons.

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