In the article "Computer-Aided Retrosynthesis for Greener and Optimal Total Synthesis of a Helicase-Primase Inhibitor Active Pharmaceutical Ingredient" by Rodolfo I. Teixeira, Michael Andresini, Renzo Luisi, and Brahim Benyahia, recent advancements in computer-aided retrosynthesis are explored to optimize the production of complex molecules. 

The study focuses on developing greener synthetic routes for the active pharmaceutical ingredient IM-204, a helicase-primase inhibitor effective against Herpes simplex virus infections. Among the various computer-aided retrosynthesis tools evaluated, including Reaxys Retrosynthesis, ASKCOS, CAS ChemPlanner, AiZynthFinder, and IBM RXN, SYNTHIA^® was selected for “its ability to deliver more comprehensive reaction pathways” (Rodolfo et al., 2024, p. 4267). 

It provided detailed reaction conditions and recipes, encompassing all necessary materials, reactants, solvents, and catalysts from readily available sources. This capability made SYNTHIA^® the preferred choice for identifying effective and experimentally viable synthetic routes applicable directly to active pharmaceutical ingredient synthesis without significant modifications. 

By leveraging SYNTHIA^®, researchers achieved improved yield and selectivity while significantly reducing environmental impact.

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Computer-Aided Retrosynthesis for Greener and Optimal Total Synthesis of a Helicase-Primase Inhibitor Active Pharmaceutical Ingredient
Rodolfo I. Teixeira, Michael Andresini, Renzo Luisi, and Brahim Benyahia
JACS Au 2024 4 (11), 4263-4272
DOI: 10.1021/jacsau.4c00624