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SYNTHIA™ Retrosynthesis Software for Practicing Chemists: A look at recent applications in the laboratory
September 15, 2020
8:00 a.m. PDT,
11:00 a.m. EDT,
16:00 BST, 17:00 CEST
In a continuously evolving landscape of in silico chemical intelligence and machine learning, computer assisted synthetic planning has come to the forefront of discussion in the cheminformatics space. Herein, we will describe the use of SYNTHIA™, a retrosynthetic design software (now exclusively in the MilliporeSigma family of tools) in drug discovery, industrial, and academic laboratories.
Professor Tim Cernak from the University of Michigan will discuss his use of SYNTHIA™ to explore the interface of chemical synthesis and data science. The data-processing power of modern retrosynthetic software enables chemists to ask new research questions, and the application of SYNTHIA™ searching for the synthesis of pharmaceuticals in a data-rich environment will be described. He will highlight examples of crowd-sourcing and team-based searching in SYNTHIA™ to overcome synthetic challenges and describe the merger of automatically planned retrosynthesis routes with modern tools for high-throughput experimentation.
In addition, Professor Richmond Sarpong from the University of California, Berkeley will ask the question, 'Where does one begin to identify strategies for the synthesis of a complex molecule?' He will discuss a process for leveraging computer-assisted synthesis designs along with human-generated routes using an illustrative example of this interplay in the context of a sesquiterpene natural product synthesis.
Finally, Ewa Gajewska, an expert on the software and a Chemistry Specialist on the SYNTHIA™ development team will describe how the use of tactical combinations, complexifying-simplifying sequences of reaction, within SYNTHIA™ improved the synthesis of a natural product – Imperanene – compared to previously reported routes.
Tim Cernak, Ph.D.
Assistant Professor of Medicinal Chemistry,
University of Michigan, Ann Arbor, MI
Richmond Sarpong, Ph.D.
Professor of Chemistry,
University of California, Berkeley
SYNTHIA™ Merck KGaA, Warsaw, Poland