Rapid planning and analysis of high-throughput experiment arrays for reaction discovery

Babak Mahjour, Rui Zhang, Yuning Shen, Andrew McGrath, Ruheng Zhao, Osama G. Mohamed, Yingfu Lin, Zirong Zhang, James L. Douthwaite, Ashootosh Tripathi and Tim Cernak ()
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Babak Mahjour: University of Michigan
Rui Zhang: University of Michigan
Yuning Shen: University of Michigan
Andrew McGrath: University of Michigan
Ruheng Zhao: University of Michigan
Osama G. Mohamed: University of Michigan
Yingfu Lin: University of Michigan
Zirong Zhang: University of Michigan
James L. Douthwaite: University of Michigan
Ashootosh Tripathi: University of Michigan
Tim Cernak: University of Michigan

Nature Communications, 2023, vol. 14, issue 1, 1-9

Abstract: Abstract High-throughput experimentation (HTE) is an increasingly important tool in reaction discovery. While the hardware for running HTE in the chemical laboratory has evolved significantly in recent years, there remains a need for software solutions to navigate data-rich experiments. Here we have developed phactor™, a software that facilitates the performance and analysis of HTE in a chemical laboratory. phactor™ allows experimentalists to rapidly design arrays of chemical reactions or direct-to-biology experiments in 24, 96, 384, or 1,536 wellplates. Users can access online reagent data, such as a chemical inventory, to virtually populate wells with experiments and produce instructions to perform the reaction array manually, or with the assistance of a liquid handling robot. After completion of the reaction array, analytical results can be uploaded for facile evaluation, and to guide the next series of experiments. All chemical data, metadata, and results are stored in machine-readable formats that are readily translatable to various software. We also demonstrate the use of phactor™ in the discovery of several chemistries, including the identification of a low micromolar inhibitor of the SARS-CoV-2 main protease. Furthermore, phactor™ has been made available for free academic use in 24- and 96-well formats via an online interface.

Date: 2023
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DOI: 10.1038/s41467-023-39531-0

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