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Title:Development of algorithmically prioritized methods for generalized natural product synthesis
Author(s):Simons, Claire Lillian Wolfe
Director of Research:Burke, Martin D
Doctoral Committee Chair(s):Burke, Martin D
Doctoral Committee Member(s):van der Donk, Wilfred A; Mitchell, Douglas A; Peng, Jian
Department / Program:Chemistry
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(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.
Issue Date:2021-07-14
Rights Information:Copyright 2021 Claire Simons
Date Available in IDEALS:2022-01-12
Date Deposited:2021-08

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