WEBINAR:
AI-Driven Retrosynthesis
Leveraging the power of AI-driven retrosynthesis for safe and sustainable pharmaceuticals

On-Demand
The development of cost-effective and safe total synthetic routes for active pharmaceutical ingredients (APIs) is a painstaking and complex process. This critical early development stage significantly impacts overall manufacturing costs, dictates the required purification and isolation technologies along with inherent solvent usage, and consequently contributes to key environmental hotspots in pharmaceutical manufacturing. Traditional route design methods, which rely heavily on human expertise and labour-intensive trial-and-error approaches, can result in suboptimal and costly pathways.
This webcast will showcase how emerging AI-powered and computer-assisted retrosynthesis (CAR) technologies are revolutionizing route design, enabling more efficient early-stage decision-making in pharma. These innovations lay the foundation for safer, more sustainable, and green-by-design pharmaceuticals.
Through experimentally validated examples, the webcast will demonstrate how CAR, combined with green-by-design strategies, can reduce costs, enhance productivity, and improve environmental performance while minimizing impurities and side products. Moreover, the webcast will explore optimal new design strategies for shared reaction routes across multiple APIs, leveraging the synergistic combination of multi-target CAR and flow chemistry.
Learning Objectives:
- Current challenges and emerging opportunities for computer assisted and AI-powered retrosynthesis
- How we can benchmark the current tools and methods for computer assisted retrosynthesis
- How computer-assisted retrosynthesis contributes to safe and green-by-design pharmaceuticals
Speaker

Ewa Gajewska,
Head of Product Management, SYNTHIA Retrosynthesis Software
Dr. Ewa Gajewska is the Head of Product Management at Merck KGaA, Darmstadt, Germany, where she leads the development of SYNTHIA Retrosynthesis Software – a groundbreaking software for computer-assisted synthetic planning. She graduated in biotechnology and chemistry from the Gdansk University of Technology and was a recipient of the Outstanding Achievements Award from Poland’s Minister of Science and Higher Education. In 2020 she received her PhD from the Institute of Organic Chemistry at the Polish Academy of Sciences. Her passion for tackling complex scientific challenges within commercial settings and the unique blend of her interdisciplinary skills drive the realization of innovative features of SYNTHIA Retrosynthesis Software.

Brahim Benyahia
Professor of Chemical Engineering, Loughborough University
Prof. Brahim Benyahia has 15 years of research experience and played an active role in major pharmaceutical manufacturing milestones, particularly the adoption of continuous manufacturing. Currently, he is member of several flagship research consortia, and he focuses on digitally enabled safe and sustainable manufacturing and green-by-design synthetic routes and recipes.
Journal Paper
Computer-Aided Retrosynthesis for Greener and Optimal Total Synthesis of a Helicase-Primase Inhibitor Active Pharmaceutical Ingredient
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”