Fig. 4: t-SNE analysis of the chemical space of the benchmark molecule set from the REAL database and the molecules generated by the ClickGen models (n = 2000). | Nature Communications

Fig. 4: t-SNE analysis of the chemical space of the benchmark molecule set from the REAL database and the molecules generated by the ClickGen models (n = 2000).

From: ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning

Fig. 4

a and b represent the ROCK1 target, c and d correspond to the main protease of SARS-CoV-2, and e and f pertain to the AA2AR target. The blue points indicate the distribution of molecules generated by the two ClickGen models, while the orange points represent the distribution from the REAL database.

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