WEBINAR:
Automating the Route to Better Molecules
Retrosynthesis, Negative Data & Predictive Design
September 25th
11:30 AM India Standard Time
Explore how cutting-edge digital technologies are reshaping synthetic planning, from route design to practical application, and discover the future of sustainable, computationally driven retrosynthesis.
The early stages of pharmaceutical development are decisive for the success of any drug candidate, yet they remain fraught with challenges. Inefficient synthetic route design not only drives up manufacturing costs but also complicates purification strategies and undermines environmental sustainability. Conventional retrosynthetic approaches often fail to capture the full spectrum of viable pathways- leading to suboptimal, costly, and resource-intensive processes.
Advances in computer-powered retrosynthesis are transforming how chemists approach molecule synthesis. By leveraging both positive and negative reaction data, digital solutions can identify safer, more efficient, and more cost-effective synthetic route. This is unlocking new possibilities for drug discovery and development.
Learning Objectives:
How SYNTHIA® Retrosynthesis Software is transforming synthetic route design, enabling efficient early-stage decision-making in the pharmaceutical industry.
Explore the implications of negative data in retrosynthesis and how it can inform better decision-making.
Experimentally validated examples will demonstrate how SYNTHIA®, combined with green-by-design strategies, can reduce costs, enhance productivity, and improve environmental performance while preventing and minimizing impurities.
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”
