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Showing 1–10 of 10 results
Advanced filters: Author: Tim Cernak Clear advanced filters

  • COVID-19 has exposed the fragility of supply chains, particularly for goods that are essential or may suddenly become essential, such as repurposed pharmaceuticals. Here the authors develop a methodology to provide routes to pharmaceutical targets that allow low-supply starting materials or intermediates to be avoided, with representative pathways validated experimentally.

    • Yingfu Lin
    • Zirong Zhang
    • Tim Cernak
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-8

  • All possible chemical transformations between amine and carboxylic acid groups are mapped using an automated string-based combinatorics method, showing that the properties and functions of the products vary considerably over all plausible reactions.

    • Babak Mahjour
    • Yuning Shen
    • Tim Cernak
    Research
    Nature
    Volume: 580, P: 71-75

  • The most popular reactions used by medicinal chemists are often incompatible with nanoscale ultrahigh-throughput experimentation (ultraHTE). Now, ultraHTE-amenable reaction conditions are developed through miniaturization of four of the most important drug discovery transformations, and their generality and scalability are tested on a range of natural products and drug candidates.

    • Nathan Gesmundo
    • Kevin Dykstra
    • Tim Cernak
    Research
    Nature Synthesis
    Volume: 2, P: 1082-1091

  • High-throughput experimentation is an increasingly important tool in reaction discovery, while there remains a need for software solutions to navigate data-rich experiments. Here the authors report phactor™, a software that facilitates the performance and analysis of high-throughput experimentation in a chemical laboratory.

    • Babak Mahjour
    • Rui Zhang
    • Tim Cernak
    ResearchOpen Access
    Nature Communications
    Volume: 14, P: 1-9

  • A system that combines nanoscale synthesis and affinity ranking enables high-throughput screening of reaction conditions and bioactivity for a given protein target, accelerating the process of drug discovery.

    • Nathan J. Gesmundo
    • Bérengère Sauvagnat
    • Tim Cernak
    Research
    Nature
    Volume: 557, P: 228-232

  • Given their low cost and diverse nature, coupling of amine and carboxylic acid building blocks provides an opportunity to expand the accessible chemical space. Here, a copper-catalyzed deaminative esterification of aryl amines with carboxylic acids is developed and its use in library synthesis with high-throughput experimentation is demonstrated.

    • Yuning Shen
    • Babak Mahjour
    • Tim Cernak
    ResearchOpen Access
    Communications Chemistry
    Volume: 5, P: 1-8

  • Amines and carboxylic acids are abundant chemical feedstocks, however, the current reaction space of those two building blocks is focused on amide coupling. Here, the authors extensively explore the amine–acid reaction space via systematic reaction enumeration using graph editing and demonstrate its utility in retrosynthetic analysis as well as late-stage diversification.

    • Rui Zhang
    • Babak Mahjour
    • Tim Cernak
    ResearchOpen Access
    Communications Chemistry
    Volume: 7, P: 1-13

  • This Primer summarizes the most relevant aspects of chemical synthesis in this information age for those looking to understand the software, hardware and data and how these are used to enable retrosynthetic logic, reaction prediction and automation.

    • Yuning Shen
    • Julia E. Borowski
    • Tim Cernak
    Reviews
    Nature Reviews Methods Primers
    Volume: 1, P: 1-23