Extended Data Fig. 3: Multi-step retrosynthesis routes of five drug molecules predicted by Chemma.
From: Large language models to accelerate organic chemistry synthesis
We select five drug molecules as the target products including Osimertinib, Vonoprazan, Mitapivat, Pirtobrutinib, and Ritlecitinib. The reaction centers and leaving groups are highlighted in different colors. ‘Rank-1’ in predicted synthetic routes indicates that our predicted step with the highest probability hits the synthetic route reported in the literature.
