Development of algorithmically prioritized methods for generalized natural product synthesis
Simons, Claire Lillian Wolfe
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https://hdl.handle.net/2142/113292
Description
Title
Development of algorithmically prioritized methods for generalized natural product synthesis
Author(s)
Simons, Claire Lillian Wolfe
Issue Date
2021-07-14
Director of Research (if dissertation) or Advisor (if thesis)
Burke, Martin D
Doctoral Committee Chair(s)
Burke, Martin D
Committee Member(s)
van der Donk, Wilfred A
Mitchell, Douglas A
Peng, Jian
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Natural product synthesis
building block synthesis
computationally guided methodology
Abstract
The synthesis of small molecule natural products has long captivated the attention of chemists and has generally proceeded via custom solutions to specific molecules. We propose to instead utilize a human guided algorithm to analyze a building block approach to natural products and identify key methodologies. Additionally, the stereochemical make up around each coupling can be used to help guide the creation of a substrate table. Herein we report the use of an algorithm to systematically fragment all linear natural product, conduct an optimization to choose the smallest set of blocks required to cover >75% of natural product chemical space, and establish a list of impactful couplings. We then selected one of the couplings and used a data driven substrate scope to guide methodological development that covered the predetermined substrates.
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