MSGID: 1:317/3 63e476f6   
   PID: hpt/lnx 1.9.0-cur 2019-01-08   
   TID: hpt/lnx 1.9.0-cur 2019-01-08   
    Making molecules faster: Discovery dramatically reduces time it takes to   
   build molecules    
      
     Date:   
         February 8, 2023   
     Source:   
         University of Michigan   
     Summary:   
         With a big assist from artificial intelligence and a heavy dose   
         of human touch, a lab made a discovery that dramatically speeds   
         up the time- consuming chemical process of building molecules that   
         will be tomorrow's medicines, agrichemicals or materials.   
      
      
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   FULL STORY   
   ==========================================================================   
   With a big assist from artificial intelligence and a heavy dose of human   
   touch, Tim Cernak's lab at the University of Michigan made a discovery   
   that dramatically speeds up the time-consuming chemical process of   
   building molecules that will be tomorrow's medicines, agrichemicals   
   or materials.   
      
      
   ==========================================================================   
   The discovery, published in the Feb. 3 issue of Science, is the   
   culmination of years of chemical synthesis and data science research by   
   the Cernak Lab in the College of Pharmacy and Department of Chemistry.   
      
   The goal of the research was to identify key reactions in the synthesis   
   of a molecule, ultimately reducing the process to as few steps as   
   possible. In the end, Cernak and his team achieved the synthesis of a   
   complex alkaloid found in nature in just three steps. Previous syntheses   
   took between seven and 26 steps.   
      
   "Making a chemical structure that has atoms in just the right place to   
   give you efficacious and nontoxic medicines, for instance, is tricky,"   
   said Cernak, assistant professor of medicinal chemistry and chemistry. "It   
   requires a chemical synthesis strategy grounded in the chemical building   
   blocks you can actually buy and then stitch together using chemical   
   reactions."  The accomplishment has powerful implications for speeding   
   up the development of medicines.   
      
   Cernak compared the construction of these complex molecules to playing   
   chess.   
      
   You need to orchestrate a series of moves to get to the end of the   
   game. While there's a near infinite number of possible moves, there's   
   a logic that can be followed.   
      
   "We developed a logic here, based in graph theory, to get to the end as   
   quickly as possible," he said.   
      
   Cernak and colleagues used SYNTHIA Retrosynthesis Software, which   
   provides scientists with a database of pathways, or steps, and formulas   
   for millions of molecular structures. This gave the team an enormous   
   amount of computational synthesis data to play with.   
      
   Using an algorithm they developed to curate the data, the researchers   
   identified the steps along the pathway that were high impact, or key   
   steps, and the steps that were making progress toward completing the   
   synthesis but ultimately inefficient for the whole process.   
      
   "We hope this research can lead to better medicines," Cernak said. "So   
   far, we have been limited in the molecular structures we can quickly   
   access with chemical synthesis."  Co-authors include Yingfu Lin,   
   senior research fellow in pharmacy; Rui (Sam) Zhang, doctoral student   
   in chemistry; and Di Wang, doctoral student in pharmacy.   
      
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   ==========================================================================   
   Story Source: Materials provided by University_of_Michigan. Note:   
   Content may be edited for style and length.   
      
      
   ==========================================================================   
   Journal Reference:   
      1. Yingfu Lin, Rui Zhang, Di Wang, Tim Cernak. Computer-aided key step   
         generation in alkaloid total synthesis. Science, 2023; 379 (6631):   
         453 DOI: 10.1126/science.ade8459   
   ==========================================================================   
      
   Link to news story:   
   https://www.sciencedaily.com/releases/2023/02/230208155723.htm   
      
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