Program finds 5 million synthetic routes to complex chemicals
Only around five hundred ‘tactical combinations’ for advanced organic synthesis existed – until Chematica was let loose on the problem
The AI-driven retrosynthesis planner Chematica can now not only analyse data and learn from existing reaction patterns but also to identify new synthetic routes that may be counterintuitive, even to expert chemists. A new feature has made it possible to unlock a large number of previously unreported strategic reaction sequences – known as tactical combinations – which are particularly useful for the synthesis of complex molecules. The software was tested by preparing a small natural product.